(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C18H28N2O3S — CID 30288288

IUPAC(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-14(3)18(21)19-7-9-20(10-8-19)24(22,23)17-15(4)11-13(2)12-16(17)5/h11-12,14H,6-10H2,1-5H3/t14-/m0/s1
InChIKeyIHLMDJAOIIGXCM-AWEZNQCLSA-N
MW352.50 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one

(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 30288288) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID30288288
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-14(3)18(21)19-7-9-20(10-8-19)24(22,23)17-15(4)11-13(2)12-16(17)5/h11-12,14H,6-10H2,1-5H3/t14-/m0/s1
InChIKeyIHLMDJAOIIGXCM-AWEZNQCLSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
(3R)-3-phenyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 7921552
N-methyl-N-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 991663
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689073
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
N-[(2S)-pentan-2-yl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1090427
ethyl 4-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818639
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8553724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 30288288) is (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is IHLMDJAOIIGXCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-14(3)18(21)19-7-9-20(10-8-19)24(22,23)17-15(4)11-13(2)12-16(17)5/h11-12,14H,6-10H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 30288288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).