N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C25H23ClN4O3S2 — CID 16827935

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16827935) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16827935
• Molecular Formula: C25H23ClN4O3S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.09
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C25H23ClN4O3S2/c1-17-6-9-20(10-7-17)35(32,33)30-13-3-5-22(30)24(31)29(16-18-4-2-12-27-15-18)25-28-21-11-8-19(26)14-23(21)34-25/h2,4,6-12,14-15,22H,3,5,13,16H2,1H3
• InChIKey: XGKFIJSEONKLEY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 16827935) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is XGKFIJSEONKLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-17-6-9-20(10-7-17)35(32,33)30-13-3-5-22(30)24(31)29(16-18-4-2-12-27-15-18)25-28-21-11-8-19(26)14-23(21)34-25/h2,4,6-12,14-15,22H,3,5,13,16H2,1H3.

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

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).