N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 57886
• Molecular Formular: C12H16N4O2S2
• Molecular Mass: 312.41104
• Monoisotopic Mass: 312.07146777
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCc1sc(nn1)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C12H16N4O2S2/c1-9-4-6-10(7-5-9)20(17,18)14-8-2-3-11-15-16-12(13)19-11/h4-7,14H,2-3,8H2,1H3,(H2,13,16)
• InChIKey: SGMARTLAQNLBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-methylbenzenesulfonamide
• Synonyms: N-[3-(5-Amino-1,3,4-thiadiazol-2-yl)propyl]-4-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD13248730
• PubChem SID: 162062649
• PubChem CID: 46785996

CALCULATED PROPERTIES

• Acid pKa: 10.403945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2700489
• LogD (pH = 7.4): 1.2696766
• Log P: 1.2700577
• Molar Refractivity: 81.0527 cm^3
• Polarizability: 30.607801 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false