N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide

C24H21ClN2O4S2 — CID 41115638

About N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide

N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41115638) has the molecular formula C24H21ClN2O4S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41115638
• Molecular Formula: C24H21ClN2O4S2
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.06
• IUPAC Name: N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C24H21ClN2O4S2/c1-16-8-13-20(31-2)22-23(16)32-24(26-22)27(14-17-6-4-3-5-7-17)21(28)15-33(29,30)19-11-9-18(25)10-12-19/h3-13H,14-15H2,1-2H3
• InChIKey: ALAWABAMDNSNBT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41115638) is N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12.

What is the InChIKey of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ALAWABAMDNSNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2/c1-16-8-13-20(31-2)22-23(16)32-24(26-22)27(14-17-6-4-3-5-7-17)21(28)15-33(29,30)19-11-9-18(25)10-12-19/h3-13H,14-15H2,1-2H3.

What are the key properties of N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 501.03 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41115638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).