N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 525196
• Molecular Formular: C16H24FN3O4S
• Molecular Mass: 373.4428632
• Monoisotopic Mass: 373.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(CN2CCCCCC2)O)c(cc1)F)N
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O4S/c17-15-6-5-13(25(18,23)24)9-14(15)16(22)19-10-12(21)11-20-7-3-1-2-4-8-20/h5-6,9,12,21H,1-4,7-8,10-11H2,(H,19,22)(H2,18,23,24)
• InChIKey: ZRHPWWFGKPDXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[3-(1-azepanyl)-2-hydroxypropyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7792954
• LogD (pH = 7.4): -1.2509943
• Log P: 0.01956539
• Molar Refractivity: 93.132 cm^3
• Polarizability: 36.213806 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6