[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27N3O6S — CID 4851315

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O6S/c1-14-5-7-18(8-6-14)32(29,30)25-11-9-24(10-12-25)19(27)13-31-22(28)21-15(2)20(17(4)26)16(3)23-21/h5-8,23H,9-13H2,1-4H3
InChIKeyXVQORHYHOHAEHK-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.83
Rot. Bonds6

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4851315) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4851315
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O6S/c1-14-5-7-18(8-6-14)32(29,30)25-11-9-24(10-12-25)19(27)13-31-22(28)21-15(2)20(17(4)26)16(3)23-21/h5-8,23H,9-13H2,1-4H3
InChIKeyXVQORHYHOHAEHK-UHFFFAOYSA-N
XLogP1.83
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4851315) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XVQORHYHOHAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-14-5-7-18(8-6-14)32(29,30)25-11-9-24(10-12-25)19(27)13-31-22(28)21-15(2)20(17(4)26)16(3)23-21/h5-8,23H,9-13H2,1-4H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4851315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).