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

C24H21ClFN3O3S2 — CID 41087544

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087544) has the molecular formula C24H21ClFN3O3S2 and a molecular weight of 518.04 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 41087544
• Molecular Formula: C24H21ClFN3O3S2
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.07
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12
• InChI: InChI=1S/C24H21ClFN3O3S2/c1-16-7-12-20(25)23-22(16)28-24(33-23)29(15-18-5-2-3-13-27-18)21(30)6-4-14-34(31,32)19-10-8-17(26)9-11-19/h2-3,5,7-13H,4,6,14-15H2,1H3
• InChIKey: XTUOXSASGYINGY-UHFFFAOYSA-N
• XLogP: 5.58
• 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	518.04
LogP ≤ 5	5.58
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-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 41087544) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12.

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

The InChIKey is XTUOXSASGYINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3S2/c1-16-7-12-20(25)23-22(16)28-24(33-23)29(15-18-5-2-3-13-27-18)21(30)6-4-14-34(31,32)19-10-8-17(26)9-11-19/h2-3,5,7-13H,4,6,14-15H2,1H3.

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 518.04 g/mol, XLogP of 5.58, 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-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).