(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 5911
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: c1c(ccc(c1)S(=O)(=O)C[C@H]1[C@H](C(=O)NCCN)CCCC1)OC
• Canonical SMILES: NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: QTGNVZPFJQOWFL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide
• Synonyms: (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE

Database IDs

• PubChem SID: 160969337; 99444758
• PubChem CID: 11840970

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0675383
• LogD (pH = 7.4): -0.607795
• Log P: 0.7648497
• Molar Refractivity: 93.0954 cm^3
• Polarizability: 37.423424 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.96
• LOG S: -3.05
• Solubility (Water): 3.15e-01 g/l

DETAILS

DrugBank - DB08287

Drug information: experimental