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

C21H22N2O5S2 — CID 95090364

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

N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090364) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• PubChem CID: 95090364
• Molecular Formula: C21H22N2O5S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• SMILES: CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)cc1
• InChI: InChI=1S/C21H22N2O5S2/c1-13-12-29-19-8-7-17(11-18(19)23-21(13)26)30(27,28)10-9-20(25)22-16-5-3-15(4-6-16)14(2)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: MJPZTUNBRHEPJD-ZDUSSCGKSA-N
• XLogP: 3.37
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090364) is N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

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

The canonical SMILES for N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)cc1.

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

The InChIKey is MJPZTUNBRHEPJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-13-12-29-19-8-7-17(11-18(19)23-21(13)26)30(27,28)10-9-20(25)22-16-5-3-15(4-6-16)14(2)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)(H,23,26)/t13-/m0/s1.

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

N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).