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

C23H20ClN3O4S2 — CID 41055676

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

3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41055676) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41055676
• Molecular Formula: C23H20ClN3O4S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.06
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc2c1
• InChI: InChI=1S/C23H20ClN3O4S2/c1-31-18-7-10-21-20(14-18)26-23(32-21)27(15-17-4-2-3-12-25-17)22(28)11-13-33(29,30)19-8-5-16(24)6-9-19/h2-10,12,14H,11,13,15H2,1H3
• InChIKey: KXDOAXFKBAESCW-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 41055676) is 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide.

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

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc2c1.

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

The InChIKey is KXDOAXFKBAESCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-31-18-7-10-21-20(14-18)26-23(32-21)27(15-17-4-2-3-12-25-17)22(28)11-13-33(29,30)19-8-5-16(24)6-9-19/h2-10,12,14H,11,13,15H2,1H3.

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

3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 502.02 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41055676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).