2,3,4,5,6-pentafluorobenzenesulfonamide

ID: ALA2333413

Cas Number: 778-36-9

PubChem CID: 2063927

Product Number: P346460, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H2F5NO2S

Molecular Weight: 247.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3,4,5,6-Pentafluorobenzenesulfonamide | Pentafluorobenzenesulfonamide|778-36-9|2,3,4,5,6-pentafluorobenzenesulfonamide|pentafluorobenzenesulphonamide|pentafluorobenzene-1-sulfonamide|CHEMBL2333413|pentafluorophenylsulfonamide|pentafluorobenzene-sulfonamide|SCHEMBL571331|ZWVYQZBCSXCUOO-UHFFFAOYSA-N|DTXSID701307749|BDBM50429925|MFCD02090183|AKOS001018628|s10419|AS-54474|EN300-270555|L7T

Canonical SMILES:  NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)

Standard InChI Key:  ZWVYQZBCSXCUOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.0355   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521   -3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406   -2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -1.3576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -0.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3217   -0.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   -2.1687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -2.1752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -3.8112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -3.8102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.6293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  5 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2333413

   Pentafluorobenzenesulphonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 247.14

Molecular Weight (Monoisotopic): 246.9726

AlogP: 1.03

#Rotatable Bonds: 1

Polar Surface Area: 60.16

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.48

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: -0.95

References

1. Dudutienė V, Zubrienė A, Smirnov A, Gylytė J, Timm D, Manakova E, Gražulis S, Matulis D..  (2013)  4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.,  21  (7): [PMID:23394791] [10.1016/j.bmc.2013.01.008]

Source

Source(1):

• Scientific Literature