4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 120600
• Molecular Formular: C13H15N3O2S2
• Molecular Mass: 309.4071
• Monoisotopic Mass: 309.06056874
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(c2nc(sc2)N)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H15N3O2S2/c14-13-15-12(9-19-13)10-3-5-11(6-4-10)20(17,18)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,14,15)
• InChIKey: BIVMEIVPDOCVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-(pyrrolidin-1-ylsulfonyl)phenyl)thiazol-2-amine

Database IDs

• PubChem SID: 162214953
• PubChem CID: 933941

CALCULATED PROPERTIES

• Acid pKa: 16.69141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9644638
• LogD (pH = 7.4): 1.9794244
• Log P: 1.9796187
• Molar Refractivity: 79.6966 cm^3
• Polarizability: 32.101757 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true