(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 3461
• Molecular Formular: C14H20N2O3S2
• Molecular Mass: 328.4502
• Monoisotopic Mass: 328.09153451
• SMILES: SCCNC(=O)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)CCC1
• Canonical SMILES: SCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
• InChIKey: NWUYDTGYTUQMDG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[Tosyl-D-Prolinyl]Amino-Ethanethiol

Database IDs

• PubChem SID: 46507357; 160966900
• PubChem CID: 445503

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4578698
• LogD (pH = 7.4): 1.4570227
• Log P: 1.4578805
• Molar Refractivity: 85.6152 cm^3
• Polarizability: 33.82111 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.55
• LOG S: -3.18
• Solubility (Water): 2.18e-01 g/l

DETAILS

DrugBank - DB03818

Drug information: experimental