2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide

• ChemBase ID: 637108
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: S(=O)(=O)(N(CCNC(=O)C(Nc1cc(OC)ccc1)CC)C)C
• Canonical SMILES: CCC(C(=O)NCCN(S(=O)(=O)C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H25N3O4S/c1-5-14(17-12-7-6-8-13(11-12)22-3)15(19)16-9-10-18(2)23(4,20)21/h6-8,11,14,17H,5,9-10H2,1-4H3,(H,16,19)
• InChIKey: AASDSDUOHAZMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• IUPAC Traditional name: 2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• Synonyms: 2-[(3-methoxyphenyl)amino]-N-{2-[methyl(methylsulfonyl)amino]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.134396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.014858785
• LogD (pH = 7.4): 0.014932796
• Log P: 0.014933747
• Molar Refractivity: 90.4277 cm^3
• Polarizability: 35.28604 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: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.12
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8