3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one

C17H26N2O3S — CID 110709795

IUPAC3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-14-5-7-15(8-6-14)23(21,22)19-11-9-18(10-12-19)13-16(20)17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyKLBNUNOIIONTIU-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.92
Rot. Bonds4

About 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one

3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one (PubChem CID 110709795) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
PubChem CID110709795
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-14-5-7-15(8-6-14)23(21,22)19-11-9-18(10-12-19)13-16(20)17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyKLBNUNOIIONTIU-UHFFFAOYSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424
N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
N-(2-amino-2-ethylbutyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 119641093
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one (CID 110709795) is 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one?
The InChIKey is KLBNUNOIIONTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14-5-7-15(8-6-14)23(21,22)19-11-9-18(10-12-19)13-16(20)17(2,3)4/h5-8H,9-13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one?
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one has a molecular weight of 338.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one is sourced from PubChem (CID 110709795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).