1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C21H22ClN3O3S2 — CID 16924738

About 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924738) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
• PubChem CID: 16924738
• Molecular Formula: C21H22ClN3O3S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.08
• IUPAC Name: 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2s/c(=N\C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1C
• InChI: InChI=1S/C21H22ClN3O3S2/c1-13-6-11-18-19(14(13)2)24(3)21(29-18)23-20(26)17-5-4-12-25(17)30(27,28)16-9-7-15(22)8-10-16/h6-11,17H,4-5,12H2,1-3H3/b23-21-
• InChIKey: GJRNHWFQQGQMBH-LNVKXUELSA-N
• XLogP: 3.79
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924738) is 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is Cc1ccc2s/c(=N\C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1C.

What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The InChIKey is GJRNHWFQQGQMBH-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-13-6-11-18-19(14(13)2)24(3)21(29-18)23-20(26)17-5-4-12-25(17)30(27,28)16-9-7-15(22)8-10-16/h6-11,17H,4-5,12H2,1-3H3/b23-21-.

What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).