Mrv1572004251606112D          

 15 15  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009480

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)(=O)C1=C(N=CC=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4S2/c1-2-14(10,11)6-4-3-5-9-7(6)15(8,12)13/h3-5H,2H2,1H3,(H2,8,12,13)

> <INCHI_KEY>
ZVAJJLYQUHJURI-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O4S2

> <MOLECULAR_WEIGHT>
250.29

> <EXACT_MASS>
250.008199158

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.21208325363157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(ethanesulfonyl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.6946325966666664

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.987656044194154

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.76841131395825

> <JCHEM_PKA_STRONGEST_BASIC>
-5.774391673600275

> <JCHEM_POLAR_SURFACE_AREA>
107.19

> <JCHEM_REFRACTIVITY>
55.041700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(ethanesulfonyl)pyridine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Pyridinesulfonamide, 3-(ethylsulfonyl)-

> <CAS>
117671-01-9

$$$$