1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone

C21H27N3O4S — CID 25479541

IUPAC1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O4S/c1-5-24-15(2)14-20(16(24)3)21(26)22-10-12-23(13-11-22)29(27,28)19-8-6-18(7-9-19)17(4)25/h6-9,14H,5,10-13H2,1-4H3
InChIKeyFFQKQRNSDIMOKA-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 25479541) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID25479541
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O4S/c1-5-24-15(2)14-20(16(24)3)21(26)22-10-12-23(13-11-22)29(27,28)19-8-6-18(7-9-19)17(4)25/h6-9,14H,5,10-13H2,1-4H3
InChIKeyFFQKQRNSDIMOKA-UHFFFAOYSA-N
XLogP2.47
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 46486971
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
1-[4-[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 18775394
1-[4-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26809221
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
1-[4-[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 34401527
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24614405
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051
[4-(aminomethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119423503
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 25479541) is 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone is CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1C.
What is the InChIKey of 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is FFQKQRNSDIMOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-5-24-15(2)14-20(16(24)3)21(26)22-10-12-23(13-11-22)29(27,28)19-8-6-18(7-9-19)17(4)25/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 25479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).