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

• ChemBase ID: 225340
• Molecular Formular: C20H20ClN3O3S
• Molecular Mass: 417.9091
• Monoisotopic Mass: 417.0913902
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O3S/c21-13-5-7-14(8-6-13)28-12-11-22-18(25)10-9-17-20(27)23-16-4-2-1-3-15(16)19(26)24-17/h1-8,17H,9-12H2,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
• InChIKey: PERHXPOAQLLQLM-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281250
• PubChem CID: 56763550

CALCULATED PROPERTIES

• Acid pKa: 12.031201
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0432453
• LogD (pH = 7.4): 3.0432363
• Log P: 3.0432458
• Molar Refractivity: 112.1961 cm^3
• Polarizability: 42.269985 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds