1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 279713
• Molecular Formular: C15H17N3O6S
• Molecular Mass: 367.37698
• Monoisotopic Mass: 367.08380628
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cc2NC(=O)CC(=O)Nc2cc1
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C15H17N3O6S/c19-13-7-14(20)17-12-6-10(3-4-11(12)16-13)25(23,24)18-5-1-2-9(8-18)15(21)22/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: KIBGXULSYGWVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepin-7-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444807
• PubChem SID: 164335623
• PubChem CID: 16228243

CALCULATED PROPERTIES

• Acid pKa: 2.9410417
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.559475
• LogD (pH = 7.4): -6.7257576
• Log P: -0.15335828
• Molar Refractivity: 89.6636 cm^3
• Polarizability: 33.848152 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%