N-(3-methoxyphenyl)-3-[(2-methylbutyl)amino]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 758679
• Molecular Formular: C23H31N3O4S
• Molecular Mass: 445.57494
• Monoisotopic Mass: 445.20352749
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(OC)ccc2)cc(c1)NCC(CC)C)N1CCCC1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C23H31N3O4S/c1-4-17(2)16-24-20-12-18(23(27)25-19-8-7-9-21(14-19)30-3)13-22(15-20)31(28,29)26-10-5-6-11-26/h7-9,12-15,17,24H,4-6,10-11,16H2,1-3H3,(H,25,27)
• InChIKey: ACGOZFHCSWMWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[(2-methylbutyl)amino]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[(2-methylbutyl)amino]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-(3-methoxyphenyl)-3-[(2-methylbutyl)amino]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.643505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5268755
• LogD (pH = 7.4): 3.5282695
• Log P: 3.5282898
• Molar Refractivity: 126.086 cm^3
• Polarizability: 47.718666 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.71
• LOG S: -5.74
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6