N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide

C24H21Cl2N3O3S2 — CID 43988400

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 43988400) has the molecular formula C24H21Cl2N3O3S2 and a molecular weight of 534.49 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 43988400
• Molecular Formula: C24H21Cl2N3O3S2
• Molecular Weight: 534.49 g/mol
• Exact Mass: 533.04
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C24H21Cl2N3O3S2/c1-16-13-18(26)14-21-23(16)28-24(33-21)29(15-19-5-2-3-11-27-19)22(30)6-4-12-34(31,32)20-9-7-17(25)8-10-20/h2-3,5,7-11,13-14H,4,6,12,15H2,1H3
• InChIKey: SRQIJTRTFMTILQ-UHFFFAOYSA-N
• XLogP: 6.09
• 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	534.49
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide (CID 43988400) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.

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

The InChIKey is SRQIJTRTFMTILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S2/c1-16-13-18(26)14-21-23(16)28-24(33-21)29(15-19-5-2-3-11-27-19)22(30)6-4-12-34(31,32)20-9-7-17(25)8-10-20/h2-3,5,7-11,13-14H,4,6,12,15H2,1H3.

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 534.49 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 43988400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).