N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C25H24ClN3O3S3 — CID 16831077

About N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16831077) has the molecular formula C25H24ClN3O3S3 and a molecular weight of 546.14 g/mol. Its IUPAC name is N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 16831077
• Molecular Formula: C25H24ClN3O3S3
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.07
• IUPAC Name: N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc2c1C
• InChI: InChI=1S/C25H24ClN3O3S3/c1-16-10-11-20-23(17(16)2)27-25(33-20)28(15-18-7-4-3-5-8-18)24(30)19-9-6-14-29(19)35(31,32)22-13-12-21(26)34-22/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
• InChIKey: GEKLJCIXESORIU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16831077) is N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc2c1C.

What is the InChIKey of N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is GEKLJCIXESORIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S3/c1-16-10-11-20-23(17(16)2)27-25(33-20)28(15-18-7-4-3-5-8-18)24(30)19-9-6-14-29(19)35(31,32)22-13-12-21(26)34-22/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3.

What are the key properties of N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 546.14 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16831077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).