[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C28H32ClN3O6S — CID 4052618

About [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4052618) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 4052618
• Molecular Formula: C28H32ClN3O6S
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.17
• IUPAC Name: [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1C
• InChI: InChI=1S/C28H32ClN3O6S/c1-18-8-10-22(16-26(18)39(35,36)31-12-6-5-7-13-31)30-27(33)17-38-28(34)23-14-19(2)32(20(23)3)24-15-21(29)9-11-25(24)37-4/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,30,33)
• InChIKey: MPDYQFBLTSPBIL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4052618) is [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1C.

What is the InChIKey of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is MPDYQFBLTSPBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-18-8-10-22(16-26(18)39(35,36)31-12-6-5-7-13-31)30-27(33)17-38-28(34)23-14-19(2)32(20(23)3)24-15-21(29)9-11-25(24)37-4/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,30,33).

What are the key properties of [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 574.10 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4052618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).