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

C24H22ClN3O4S2 — CID 41319061

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319061) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41319061
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C24H22ClN3O4S2/c1-32-19-7-9-20(10-8-19)34(30,31)13-3-5-23(29)28(16-17-4-2-12-26-15-17)24-27-21-11-6-18(25)14-22(21)33-24/h2,4,6-12,14-15H,3,5,13,16H2,1H3
• InChIKey: WYOWTDVJXCWEFD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 41319061) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is WYOWTDVJXCWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-32-19-7-9-20(10-8-19)34(30,31)13-3-5-23(29)28(16-17-4-2-12-26-15-17)24-27-21-11-6-18(25)14-22(21)33-24/h2,4,6-12,14-15H,3,5,13,16H2,1H3.

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 516.04 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).