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

C25H24ClN3O3S2 — CID 41087335

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087335) has the molecular formula C25H24ClN3O3S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 41087335
• Molecular Formula: C25H24ClN3O3S2
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C25H24ClN3O3S2/c1-17-8-11-20(12-9-17)34(31,32)15-5-7-22(30)29(16-19-6-3-4-14-27-19)25-28-23-18(2)10-13-21(26)24(23)33-25/h3-4,6,8-14H,5,7,15-16H2,1-2H3
• InChIKey: MFBMQJYMNHDZMZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 41087335) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.

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

The InChIKey is MFBMQJYMNHDZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S2/c1-17-8-11-20(12-9-17)34(31,32)15-5-7-22(30)29(16-19-6-3-4-14-27-19)25-28-23-18(2)10-13-21(26)24(23)33-25/h3-4,6,8-14H,5,7,15-16H2,1-2H3.

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 514.07 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).