N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C23H26ClN3O4S2 — CID 53008286

About N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 53008286) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
• PubChem CID: 53008286
• Molecular Formula: C23H26ClN3O4S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
• InChI: InChI=1S/C23H26ClN3O4S2/c1-15-14-32-21-9-8-17(33(30,31)26-10-3-4-11-26)12-20(21)27(23(15)29)13-22(28)25-19-7-5-6-18(24)16(19)2/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,25,28)
• InChIKey: YCNDKLIPQXIVBO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 53008286) is N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)CSc2ccc(S(=O)(=O)N3CCCC3)cc21.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?

The InChIKey is YCNDKLIPQXIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-15-14-32-21-9-8-17(33(30,31)26-10-3-4-11-26)12-20(21)27(23(15)29)13-22(28)25-19-7-5-6-18(24)16(19)2/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,25,28).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?

N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 508.07 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 53008286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).