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

C21H24N2O4S2 — CID 53122026

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

N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 53122026) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• PubChem CID: 53122026
• Molecular Formula: C21H24N2O4S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.12
• IUPAC Name: N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• SMILES: CCc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
• InChI: InChI=1S/C21H24N2O4S2/c1-3-15-6-4-5-7-17(15)22-21(25)12-14(2)29(26,27)16-8-9-19-18(13-16)23-20(24)10-11-28-19/h4-9,13-14H,3,10-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: SFKFYXGJGZIANJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 53122026) is N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is CCc1ccccc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.

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

The InChIKey is SFKFYXGJGZIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-15-6-4-5-7-17(15)22-21(25)12-14(2)29(26,27)16-8-9-19-18(13-16)23-20(24)10-11-28-19/h4-9,13-14H,3,10-12H2,1-2H3,(H,22,25)(H,23,24).

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

N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 432.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 53122026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).