3-(3-aminopyrrolidine-1-carbonyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 755876
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc(C(=O)N2CC(CC2)N)ccc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-19(11-15-18-6-8-24-15)25(22,23)14-4-2-3-12(9-14)16(21)20-7-5-13(17)10-20/h2-4,6,8-9,13H,5,7,10-11,17H2,1H3
• InChIKey: RPEVUTZEKZGFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopyrrolidine-1-carbonyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-aminopyrrolidine-1-carbonyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)carbonyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.042876
• LogD (pH = 7.4): -2.0122066
• Log P: -0.06772845
• Molar Refractivity: 96.5455 cm^3
• Polarizability: 37.725227 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.44
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4