(3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide

• ChemBase ID: 2091
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(ccc(cc1)OC)S(=O)(=O)N1[C@@H](C(SCCC1)(C)C)C(=O)NO
• Canonical SMILES: ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
• InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide
• IUPAC Traditional name: (3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide
• Synonyms: N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide

Database IDs

• PubChem SID: 160965545; 46506272
• PubChem CID: 5288814

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.971029
• LogD (pH = 7.4): 0.9501447
• Log P: 0.9713019
• Molar Refractivity: 92.9621 cm^3
• Polarizability: 37.103413 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -3.22
• Solubility (Water): 2.24e-01 g/l

DETAILS

DrugBank - DB02350

Drug information: experimental