2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 433803
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C16H18N2O4S2/c1-22-12-5-2-4-11(10-12)13-6-3-8-18(13)16(19)15-14(7-9-23-15)24(17,20)21/h2,4-5,7,9-10,13H,3,6,8H2,1H3,(H2,17,20,21)
• InChIKey: HYTFFRJOSAOHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.988427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8223919
• LogD (pH = 7.4): 1.812731
• Log P: 1.8225168
• Molar Refractivity: 92.2646 cm^3
• Polarizability: 35.957787 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.54
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4