1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C26H25ClN4O3S2 — CID 16828087

About 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16828087) has the molecular formula C26H25ClN4O3S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16828087
• Molecular Formula: C26H25ClN4O3S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.11
• IUPAC Name: 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc2c1
• InChI: InChI=1S/C26H25ClN4O3S2/c1-17-14-18(2)24-22(15-17)29-26(35-24)30(16-20-6-3-4-12-28-20)25(32)23-7-5-13-31(23)36(33,34)21-10-8-19(27)9-11-21/h3-4,6,8-12,14-15,23H,5,7,13,16H2,1-2H3
• InChIKey: HUIFPWZYFKECJP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16828087) is 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc2c1.

What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is HUIFPWZYFKECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S2/c1-17-14-18(2)24-22(15-17)29-26(35-24)30(16-20-6-3-4-12-28-20)25(32)23-7-5-13-31(23)36(33,34)21-10-8-19(27)9-11-21/h3-4,6,8-12,14-15,23H,5,7,13,16H2,1-2H3.

What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).