4-[(2-acetamidoethyl)sulfamoyl]-N-(2-hydroxypropyl)benzamide

• ChemBase ID: 523992
• Molecular Formular: C14H21N3O5S
• Molecular Mass: 343.39864
• Monoisotopic Mass: 343.12019179
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(O)C)cc1)NCCNC(=O)C
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCNC(=O)C)O
• InChI: InChI=1S/C14H21N3O5S/c1-10(18)9-16-14(20)12-3-5-13(6-4-12)23(21,22)17-8-7-15-11(2)19/h3-6,10,17-18H,7-9H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: RTVSEPPDWWVTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-acetamidoethyl)sulfamoyl]-N-(2-hydroxypropyl)benzamide
• IUPAC Traditional name: 4-[(2-acetamidoethyl)sulfamoyl]-N-(2-hydroxypropyl)benzamide
• Synonyms: 4-({[2-(acetylamino)ethyl]amino}sulfonyl)-N-(2-hydroxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894412
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3744109
• LogD (pH = 7.4): -1.3756255
• Log P: -1.3743951
• Molar Refractivity: 85.1924 cm^3
• Polarizability: 33.27978 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.04
• LOG S: -2.13
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 7