N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide

C25H24ClN3O4S2 — CID 43968196

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 43968196) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 43968196
• Molecular Formula: C25H24ClN3O4S2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.09
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C25H24ClN3O4S2/c1-17-7-12-21(26)24-23(17)28-25(34-24)29(16-18-5-3-13-27-15-18)22(30)6-4-14-35(31,32)20-10-8-19(33-2)9-11-20/h3,5,7-13,15H,4,6,14,16H2,1-2H3
• InChIKey: MEGFYQVGKXXSRF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 43968196) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3c(C)ccc(Cl)c3s2)cc1.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is MEGFYQVGKXXSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c1-17-7-12-21(26)24-23(17)28-25(34-24)29(16-18-5-3-13-27-15-18)22(30)6-4-14-35(31,32)20-10-8-19(33-2)9-11-20/h3,5,7-13,15H,4,6,14,16H2,1-2H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 530.07 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 43968196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).