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

C26H26ClN3O3S3 — CID 43989969

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

N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 43989969) has the molecular formula C26H26ClN3O3S3 and a molecular weight of 560.17 g/mol. Its IUPAC name is N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 43989969
• Molecular Formula: C26H26ClN3O3S3
• Molecular Weight: 560.17 g/mol
• Exact Mass: 559.08
• IUPAC Name: N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12
• InChI: InChI=1S/C26H26ClN3O3S3/c1-17(2)19-10-6-12-21-24(19)28-26(34-21)29(16-18-8-4-3-5-9-18)25(31)20-11-7-15-30(20)36(32,33)23-14-13-22(27)35-23/h3-6,8-10,12-14,17,20H,7,11,15-16H2,1-2H3
• InChIKey: HUBMXSLNYQDKMY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.17
LogP ≤ 5	6.52
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-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 43989969) is N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.

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

The InChIKey is HUBMXSLNYQDKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S3/c1-17(2)19-10-6-12-21-24(19)28-26(34-21)29(16-18-8-4-3-5-9-18)25(31)20-11-7-15-30(20)36(32,33)23-14-13-22(27)35-23/h3-6,8-10,12-14,17,20H,7,11,15-16H2,1-2H3.

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

N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 560.17 g/mol, XLogP of 6.52, 7 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-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 43989969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).