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

C20H22N2O4S2 — CID 53121957

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

N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53121957) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• PubChem CID: 53121957
• Molecular Formula: C20H22N2O4S2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.10
• IUPAC Name: N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• SMILES: Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1C
• InChI: InChI=1S/C20H22N2O4S2/c1-13-3-4-15(11-14(13)2)21-20(24)8-10-28(25,26)16-5-6-18-17(12-16)22-19(23)7-9-27-18/h3-6,11-12H,7-10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: PEYAOXFZZINQDK-UHFFFAOYSA-N
• XLogP: 3.54
• 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	418.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53121957) is N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1C.

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

The InChIKey is PEYAOXFZZINQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-3-4-15(11-14(13)2)21-20(24)8-10-28(25,26)16-5-6-18-17(12-16)22-19(23)7-9-27-18/h3-6,11-12H,7-10H2,1-2H3,(H,21,24)(H,22,23).

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

N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53121957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).