N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide

C22H26Cl2N4O3S3 — CID 43965622

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide (PubChem CID 43965622) has the molecular formula C22H26Cl2N4O3S3 and a molecular weight of 561.58 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
• PubChem CID: 43965622
• Molecular Formula: C22H26Cl2N4O3S3
• Molecular Weight: 561.58 g/mol
• Exact Mass: 560.05
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12
• InChI: InChI=1S/C22H26Cl2N4O3S3/c1-14-12-15(23)13-17-20(14)25-22(32-17)27(10-5-9-26(2)3)21(29)16-6-4-11-28(16)34(30,31)19-8-7-18(24)33-19/h7-8,12-13,16H,4-6,9-11H2,1-3H3
• InChIKey: HLXCHCHGGMZCDB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide (CID 43965622) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide?

The InChIKey is HLXCHCHGGMZCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S3/c1-14-12-15(23)13-17-20(14)25-22(32-17)27(10-5-9-26(2)3)21(29)16-6-4-11-28(16)34(30,31)19-8-7-18(24)33-19/h7-8,12-13,16H,4-6,9-11H2,1-3H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 43965622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).