1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C18H28N2O4S — CID 110818820

IUPAC1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C18H28N2O4S/c1-14-12-15(24-5)6-7-16(14)25(22,23)20-10-8-19(9-11-20)17(21)13-18(2,3)4/h6-7,12H,8-11,13H2,1-5H3
InChIKeyBWILSCVXDVYBSL-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.27
Rot. Bonds4

About 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110818820) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110818820
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C18H28N2O4S/c1-14-12-15(24-5)6-7-16(14)25(22,23)20-10-8-19(9-11-20)17(21)13-18(2,3)4/h6-7,12H,8-11,13H2,1-5H3
InChIKeyBWILSCVXDVYBSL-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenoxy)-1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2052018
cyclobutyl-[4-(4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799397
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750517
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 71954023
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817396
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 113075257
1-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817974
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110818820) is 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is BWILSCVXDVYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-12-15(24-5)6-7-16(14)25(22,23)20-10-8-19(9-11-20)17(21)13-18(2,3)4/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 368.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110818820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).