2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

C22H36N3O3S+ — CID 9398805

IUPAC2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H35N3O3S/c1-17-14-19(22(3,4)5)15-18(2)21(17)29(27,28)25-12-10-23(11-13-25)16-20(26)24-8-6-7-9-24/h14-15H,6-13,16H2,1-5H3/p+1
InChIKeyQBUWJGLTLYJCBE-UHFFFAOYSA-O
MW422.62 g/mol
LogP1.11
Rot. Bonds4

About 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 9398805) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID9398805
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H35N3O3S/c1-17-14-19(22(3,4)5)15-18(2)21(17)29(27,28)25-12-10-23(11-13-25)16-20(26)24-8-6-7-9-24/h14-15H,6-13,16H2,1-5H3/p+1
InChIKeyQBUWJGLTLYJCBE-UHFFFAOYSA-O
XLogP1.11
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
1-(2-chloroprop-2-enyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
CID 8689036
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 17482039
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691099
1-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8747738
(2S)-2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9398785
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 60520699
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone (CID 9398805) is 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QBUWJGLTLYJCBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-17-14-19(22(3,4)5)15-18(2)21(17)29(27,28)25-12-10-23(11-13-25)16-20(26)24-8-6-7-9-24/h14-15H,6-13,16H2,1-5H3/p+1.
What are the key properties of 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 422.62 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9398805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).