N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

C19H19ClN2O4S2 — CID 53122012

About N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 53122012) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• PubChem CID: 53122012
• Molecular Formula: C19H19ClN2O4S2
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.05
• IUPAC Name: N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• SMILES: CC(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
• InChI: InChI=1S/C19H19ClN2O4S2/c1-12(9-19(24)21-14-4-2-3-13(20)10-14)28(25,26)15-5-6-17-16(11-15)22-18(23)7-8-27-17/h2-6,10-12H,7-9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QBPNWGGDRMDFQF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?

The IUPAC name of N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 53122012) is N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

What is the SMILES notation for N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?

The canonical SMILES for N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is CC(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.

What is the InChIKey of N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?

The InChIKey is QBPNWGGDRMDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-12(9-19(24)21-14-4-2-3-13(20)10-14)28(25,26)15-5-6-17-16(11-15)22-18(23)7-8-27-17/h2-6,10-12H,7-9H2,1H3,(H,21,24)(H,22,23).

What are the key properties of N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?

N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 438.96 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 53122012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).