1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C24H35N3O4S — CID 110659007

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)c(C)c1
InChIInChI=1S/C24H35N3O4S/c1-17-14-20(31-7)8-9-23(17)32(29,30)26-12-10-25(11-13-26)16-22(28)21-15-18(2)27(19(21)3)24(4,5)6/h8-9,14-15H,10-13,16H2,1-7H3
InChIKeyGZOXLSVVVYBONN-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.37
Rot. Bonds6

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110659007) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110659007
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)c(C)c1
InChIInChI=1S/C24H35N3O4S/c1-17-14-20(31-7)8-9-23(17)32(29,30)26-12-10-25(11-13-26)16-22(28)21-15-18(2)27(19(21)3)24(4,5)6/h8-9,14-15H,10-13,16H2,1-7H3
InChIKeyGZOXLSVVVYBONN-UHFFFAOYSA-N
XLogP3.37
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659018
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658858
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898
N-[5-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659049

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110659007) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)c(C)c1.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GZOXLSVVVYBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-17-14-20(31-7)8-9-23(17)32(29,30)26-12-10-25(11-13-26)16-22(28)21-15-18(2)27(19(21)3)24(4,5)6/h8-9,14-15H,10-13,16H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 461.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110659007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).