4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C24H22ClN3O3S2 — CID 41318972

About 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41318972) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41318972
• Molecular Formula: C24H22ClN3O3S2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.08
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
• SMILES: Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C24H22ClN3O3S2/c1-17-6-11-21-22(14-17)32-24(27-21)28(16-18-4-2-12-26-15-18)23(29)5-3-13-33(30,31)20-9-7-19(25)8-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3
• InChIKey: NLNLRMPAZNOMJP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 41318972) is 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is NLNLRMPAZNOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-17-6-11-21-22(14-17)32-24(27-21)28(16-18-4-2-12-26-15-18)23(29)5-3-13-33(30,31)20-9-7-19(25)8-10-20/h2,4,6-12,14-15H,3,5,13,16H2,1H3.

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 500.05 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41318972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).