N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 224568
• Molecular Formular: C19H18ClN3O3S
• Molecular Mass: 403.88252
• Monoisotopic Mass: 403.07574013
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCCNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H18ClN3O3S/c20-12-5-7-13(8-6-12)27-10-9-21-17(24)11-16-19(26)22-15-4-2-1-3-14(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m1/s1
• InChIKey: WOIQRVLDLGONKP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

Database IDs

• PubChem SID: 164280478
• PubChem CID: 52905099

CALCULATED PROPERTIES

• Acid pKa: 12.017048
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7545846
• LogD (pH = 7.4): 2.7545745
• Log P: 2.7545846
• Molar Refractivity: 107.4411 cm^3
• Polarizability: 40.436333 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds