2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide

C28H26Cl2N4O4S2 — CID 166347674

About 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide

2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide (PubChem CID 166347674) has the molecular formula C28H26Cl2N4O4S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide
• PubChem CID: 166347674
• Molecular Formula: C28H26Cl2N4O4S2
• Molecular Weight: 617.58 g/mol
• Exact Mass: 616.08
• IUPAC Name: 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide
• SMILES: Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCCSc4cc(Cl)ccc43)ccc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H26Cl2N4O4S2/c1-18-26(28(36)34(31(18)2)21-8-5-4-6-9-21)32(3)40(37,38)25-16-19(10-12-22(25)30)27(35)33-14-7-15-39-24-17-20(29)11-13-23(24)33/h4-6,8-13,16-17H,7,14-15H2,1-3H3
• InChIKey: ZYFYQGFSDFJBEY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide?

The IUPAC name of 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide (CID 166347674) is 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide?

The canonical SMILES for 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide is Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCCSc4cc(Cl)ccc43)ccc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide?

The InChIKey is ZYFYQGFSDFJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4S2/c1-18-26(28(36)34(31(18)2)21-8-5-4-6-9-21)32(3)40(37,38)25-16-19(10-12-22(25)30)27(35)33-14-7-15-39-24-17-20(29)11-13-23(24)33/h4-6,8-13,16-17H,7,14-15H2,1-3H3.

What are the key properties of 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide?

2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide has a molecular weight of 617.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 166347674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).