N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

• ChemBase ID: 630568
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)NCC1(CCNC1)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C15H23N3O4S/c1-16-23(21,22)13-5-2-12(3-6-13)4-7-14(19)18-11-15(20)8-9-17-10-15/h2-3,5-6,16-17,20H,4,7-11H2,1H3,(H,18,19)
• InChIKey: YZVYSLSZUOMKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-{4-[(methylamino)sulfonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98871
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.1126037
• LogD (pH = 7.4): -3.6697788
• Log P: -1.5847055
• Molar Refractivity: 87.213 cm^3
• Polarizability: 34.84765 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.18
• LOG S: -1.99
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6