1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C19H30N2O3S — CID 110817396

IUPAC1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2C)CC1
InChIInChI=1S/C19H30N2O3S/c1-6-7-18(22)20-10-12-21(13-11-20)25(23,24)17-9-8-16(14-15(17)2)19(3,4)5/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyOSRRSBQUWHYZNZ-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817396) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817396
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2C)CC1
InChIInChI=1S/C19H30N2O3S/c1-6-7-18(22)20-10-12-21(13-11-20)25(23,24)17-9-8-16(14-15(17)2)19(3,4)5/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyOSRRSBQUWHYZNZ-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817376
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817396) is 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2C)CC1.
What is the InChIKey of 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is OSRRSBQUWHYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-6-7-18(22)20-10-12-21(13-11-20)25(23,24)17-9-8-16(14-15(17)2)19(3,4)5/h8-9,14H,6-7,10-13H2,1-5H3.
What are the key properties of 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110817396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).