1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C24H28ClN3O3S2 — CID 16862276

About 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16862276) has the molecular formula C24H28ClN3O3S2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
• PubChem CID: 16862276
• Molecular Formula: C24H28ClN3O3S2
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
• SMILES: CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C24H28ClN3O3S2/c1-4-28-21-12-7-17(16(2)3)14-22(21)32-24(28)26-23(29)18-6-5-13-27(15-18)33(30,31)20-10-8-19(25)9-11-20/h7-12,14,16,18H,4-6,13,15H2,1-3H3/b26-24-
• InChIKey: NUPKVJKHFKJZMV-LCUIJRPUSA-N
• XLogP: 5.03
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	5.03
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-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16862276) is 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc(C(C)C)ccc21.

What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

The InChIKey is NUPKVJKHFKJZMV-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H28ClN3O3S2/c1-4-28-21-12-7-17(16(2)3)14-22(21)32-24(28)26-23(29)18-6-5-13-27(15-18)33(30,31)20-10-8-19(25)9-11-20/h7-12,14,16,18H,4-6,13,15H2,1-3H3/b26-24-.

What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?

1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 506.09 g/mol, XLogP of 5.03, 5 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-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16862276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).