5-aminopyridine-2-sulfonamide

ID: ALA3099281

Cas Number: 64356-57-6

PubChem CID: 22313850

Product Number: A669224, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H7N3O2S

Molecular Weight: 173.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(S(N)(=O)=O)nc1

Standard InChI:  InChI=1S/C5H7N3O2S/c6-4-1-2-5(8-3-4)11(7,9)10/h1-3H,6H2,(H2,7,9,10)

Standard InChI Key:  SFCUESWCLXDTCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.6174  -13.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174  -14.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319  -14.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463  -14.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463  -13.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319  -13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319  -12.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463  -11.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319  -15.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194  -11.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069  -12.3544    0.0000 O   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
  3  9  1  0
  7 10  2  0
 11  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3099281

   5-Aminopyridine-2-sulfonamide

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: 173.20

Molecular Weight (Monoisotopic): 173.0259

AlogP: -0.69

#Rotatable Bonds: 1

Polar Surface Area: 99.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: -0.87

CX LogD: -0.87

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -1.27

References

1. Bozdag M, Ferraroni M, Nuti E, Vullo D, Rossello A, Carta F, Scozzafava A, Supuran CT..  (2014)  Combining the tail and the ring approaches for obtaining potent and isoform-selective carbonic anhydrase inhibitors: solution and X-ray crystallographic studies.,  22  (1): [PMID:24300919] [10.1016/j.bmc.2013.11.016]

Source

Source(1):

• Scientific Literature