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

• ChemBase ID: 226102
• Molecular Formular: C20H20ClN3O3S
• Molecular Mass: 417.9091
• Monoisotopic Mass: 417.0913902
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O3S/c1-13-20(27)24(17-5-3-2-4-16(17)19(26)23-13)12-18(25)22-10-11-28-15-8-6-14(21)7-9-15/h2-9,13H,10-12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: SHHPUYFPEKFBAQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282012
• PubChem CID: 71692079

CALCULATED PROPERTIES

• Acid pKa: 14.119418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.088446
• LogD (pH = 7.4): 2.088446
• Log P: 2.088446
• Molar Refractivity: 110.6062 cm^3
• Polarizability: 42.26885 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds