BM 960102

C12H13N3O2SCAS 72811-73-5263.31 g/mol

Open in Covalent MOL file
NHNSNH2OO
Sulfonamide

Properties

Molecular formula
C12H13N3O2S
Molar mass
263.31 g/mol
Exact mass
263.0728 Da
Melting point
166–168 °C
logP
1.20Crippen estimate
Polar surface area
88.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
72811-73-5
SMILES
Cc1cccc(N=c2cc[nH]cc2S(N)(=O)=O)c1
InChIKey
ZXPCUGWAKUIOOF-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 3-Pyridinesulfonamide, 4-[(3-methylphenyl)amino]-
  • 4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide
  • 3-Sulfonamido-4-(3-methylanilino)pyridine

Work with BM 960102

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Torasemide56211-40-654 % similar 3-Methylphenyl isocyanate621-29-437 % similar Toluenesulfonamide1333-07-935 % similar 2-Chlorobenzenesulfonamide6961-82-635 % similar 2-Methylbenzenesulfonamide88-19-735 % similar m-Tolylisothiocyanate621-30-733 % similar P-Toluenesulfonamide70-55-333 % similar 3-Chloro-5-methylbenzo[b]thiophene-2-sulfonamide175203-94-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4′-Diaminobenzenesulfonanilide16803-97-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook