3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase ID: 701793
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(NCC1(O)CCCCC1)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H27N3O4S/c1-18-10-11-19-16(21)14-6-5-7-15(12-14)25(23,24)20-13-17(22)8-3-2-4-9-17/h5-7,12,18,20,22H,2-4,8-11,13H2,1H3,(H,19,21)
• InChIKey: YAUYHMLHCVTMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC Traditional name: 3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• Synonyms: 3-({[(1-hydroxycyclohexyl)methyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 4
• Log P: 0.74
• LOG S: -2.53
• Polar Surface Area: 107.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.052719
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.634914
• LogD (pH = 7.4): -1.5846456
• Log P: 0.115234695
• Molar Refractivity: 97.0082 cm^3
• Polarizability: 38.30434 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7