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

C24H21ClFN3O4S2 — CID 43968218

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 43968218) has the molecular formula C24H21ClFN3O4S2 and a molecular weight of 534.03 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 43968218
• Molecular Formula: C24H21ClFN3O4S2
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.06
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12
• InChI: InChI=1S/C24H21ClFN3O4S2/c1-33-20-11-10-19(25)23-22(20)28-24(34-23)29(15-16-4-2-12-27-14-16)21(30)5-3-13-35(31,32)18-8-6-17(26)7-9-18/h2,4,6-12,14H,3,5,13,15H2,1H3
• InChIKey: NTWLUWYQDKWTHB-UHFFFAOYSA-N
• XLogP: 5.28
• 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	534.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 43968218) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12.

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

The InChIKey is NTWLUWYQDKWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S2/c1-33-20-11-10-19(25)23-22(20)28-24(34-23)29(15-16-4-2-12-27-14-16)21(30)5-3-13-35(31,32)18-8-6-17(26)7-9-18/h2,4,6-12,14H,3,5,13,15H2,1H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 534.03 g/mol, XLogP of 5.28, 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-methoxy-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 43968218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).