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

C17H26N2O3S — CID 2106955

IUPAC3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(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)16(20)13-17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyKAPZPHVAYNTNEQ-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.26
Rot. Bonds3

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

3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 2106955) 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-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID2106955
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(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)16(20)13-17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyKAPZPHVAYNTNEQ-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 2106955) is 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is KAPZPHVAYNTNEQ-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)16(20)13-17(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-1-one?
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 2106955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).