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

C21H24N2O4S2 — CID 95089999

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

(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 95089999) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

• Compound Name: (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• PubChem CID: 95089999
• Molecular Formula: C21H24N2O4S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.12
• IUPAC Name: (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
• SMILES: Cc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1
• InChI: InChI=1S/C21H24N2O4S2/c1-13-4-6-17(14(2)10-13)22-21(25)11-15(3)29(26,27)16-5-7-19-18(12-16)23-20(24)8-9-28-19/h4-7,10,12,15H,8-9,11H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
• InChIKey: FMUHAQNCAHPUMP-HNNXBMFYSA-N
• XLogP: 3.93
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 95089999) is (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

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

The canonical SMILES for (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is Cc1ccc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1.

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

The InChIKey is FMUHAQNCAHPUMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-13-4-6-17(14(2)10-13)22-21(25)11-15(3)29(26,27)16-5-7-19-18(12-16)23-20(24)8-9-28-19/h4-7,10,12,15H,8-9,11H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1.

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

(3S)-N-(2,4-dimethylphenyl)-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 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 95089999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).