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

C22H33N3O3S2 — CID 110659018

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)s1
InChIInChI=1S/C22H33N3O3S2/c1-7-18-8-9-21(29-18)30(27,28)24-12-10-23(11-13-24)15-20(26)19-14-16(2)25(17(19)3)22(4,5)6/h8-9,14H,7,10-13,15H2,1-6H3
InChIKeyLPUXOMMSMKKEOH-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.67
Rot. Bonds6

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

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110659018) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110659018
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)s1
InChIInChI=1S/C22H33N3O3S2/c1-7-18-8-9-21(29-18)30(27,28)24-12-10-23(11-13-24)15-20(26)19-14-16(2)25(17(19)3)22(4,5)6/h8-9,14H,7,10-13,15H2,1-6H3
InChIKeyLPUXOMMSMKKEOH-UHFFFAOYSA-N
XLogP3.67
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.67
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-(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-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
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
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110359006
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659791
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 110659018) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is CCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)(C)C)c3C)CC2)s1.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LPUXOMMSMKKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c1-7-18-8-9-21(29-18)30(27,28)24-12-10-23(11-13-24)15-20(26)19-14-16(2)25(17(19)3)22(4,5)6/h8-9,14H,7,10-13,15H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 451.66 g/mol, XLogP of 3.67, 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-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110659018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).