Mrv1572004221606552D          

 24 25  0  0  0  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 19  9  1  4  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020659

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C(Cl)C=C1)C(O)=NCCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
KVWWTCSJLGHLRM-UHFFFAOYSA-N

> <FORMULA>
C16H17ClN2O4S

> <MOLECULAR_WEIGHT>
368.83

> <EXACT_MASS>
368.0597559

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.116963695624634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.932704805666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.224208797474208

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.67503652809321

> <JCHEM_PKA_STRONGEST_BASIC>
3.4166962156925

> <JCHEM_POLAR_SURFACE_AREA>
101.98

> <JCHEM_REFRACTIVITY>
93.34829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-(4-sulfamoyl)phenyl)ethyl-5-chloro-2-methoxybenzamide

> <CAS>
16673-34-0

> <SYNONYMS>
N-[2-[4-(aminosulphonyl)phenyl]ethyl]-5-chloro-2-methoxybenzamide

$$$$