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

C21H24N2O4S2 — CID 95090477

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

N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090477) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• PubChem CID: 95090477
• Molecular Formula: C21H24N2O4S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.12
• IUPAC Name: N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• SMILES: CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)c1
• InChI: InChI=1S/C21H24N2O4S2/c1-3-15-5-4-6-16(11-15)22-20(24)9-10-29(26,27)17-7-8-19-18(12-17)23-21(25)14(2)13-28-19/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1
• InChIKey: XVDIZSPRYJSCHZ-CQSZACIVSA-N
• XLogP: 3.73
• 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	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090477) is N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

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

The canonical SMILES for N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)c1.

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

The InChIKey is XVDIZSPRYJSCHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-15-5-4-6-16(11-15)22-20(24)9-10-29(26,27)17-7-8-19-18(12-17)23-21(25)14(2)13-28-19/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1.

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

N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 432.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).