[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

C23H29N3O6S — CID 42979859

IUPAC[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C23H29N3O6S/c1-17-6-7-18(2)21(15-17)33(30,31)26-13-11-25(12-14-26)22(28)8-9-23(29)32-16-20(27)19-5-4-10-24(19)3/h4-7,10,15H,8-9,11-14,16H2,1-3H3
InChIKeyGKCCNNOCJYDIJO-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.68
Rot. Bonds8

About [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 42979859) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
PubChem CID42979859
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C23H29N3O6S/c1-17-6-7-18(2)21(15-17)33(30,31)26-13-11-25(12-14-26)22(28)8-9-23(29)32-16-20(27)19-5-4-10-24(19)3/h4-7,10,15H,8-9,11-14,16H2,1-3H3
InChIKeyGKCCNNOCJYDIJO-UHFFFAOYSA-N
XLogP1.68
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 42966871
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8638988
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylcyclobutyl)butanamide
CID 56684918
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (CID 42979859) is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)c3cccn3C)CC2)c1.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is GKCCNNOCJYDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-17-6-7-18(2)21(15-17)33(30,31)26-13-11-25(12-14-26)22(28)8-9-23(29)32-16-20(27)19-5-4-10-24(19)3/h4-7,10,15H,8-9,11-14,16H2,1-3H3.
What are the key properties of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 475.57 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42979859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).