3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

C24H22ClN3O3S2 — CID 41047641

About 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide

3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41047641) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41047641
• Molecular Formula: C24H22ClN3O3S2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.08
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc2c1C
• InChI: InChI=1S/C24H22ClN3O3S2/c1-16-6-11-21-23(17(16)2)27-24(32-21)28(15-19-5-3-4-13-26-19)22(29)12-14-33(30,31)20-9-7-18(25)8-10-20/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: XVYDYYHMVZSQGX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 41047641) is 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc2c1C.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is XVYDYYHMVZSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-16-6-11-21-23(17(16)2)27-24(32-21)28(15-19-5-3-4-13-26-19)22(29)12-14-33(30,31)20-9-7-18(25)8-10-20/h3-11,13H,12,14-15H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide?

3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 500.05 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41047641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).