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

C24H21F2N3O3S2 — CID 41087329

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087329) has the molecular formula C24H21F2N3O3S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 41087329
• Molecular Formula: C24H21F2N3O3S2
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C24H21F2N3O3S2/c1-16-7-9-19(10-8-16)34(31,32)12-4-6-22(30)29(15-18-5-2-3-11-27-18)24-28-23-20(26)13-17(25)14-21(23)33-24/h2-3,5,7-11,13-14H,4,6,12,15H2,1H3
• InChIKey: FHLDDAMMXZBCED-UHFFFAOYSA-N
• XLogP: 5.07
• 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	501.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 41087329) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1.

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

The InChIKey is FHLDDAMMXZBCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S2/c1-16-7-9-19(10-8-16)34(31,32)12-4-6-22(30)29(15-18-5-2-3-11-27-18)24-28-23-20(26)13-17(25)14-21(23)33-24/h2-3,5,7-11,13-14H,4,6,12,15H2,1H3.

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 501.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).