1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one

C23H30N2O5S — CID 17337708

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H30N2O5S/c1-17-10-11-19(16-18(17)2)31(27,28)25-14-12-24(13-15-25)22(26)23(3,4)30-21-9-7-6-8-20(21)29-5/h6-11,16H,12-15H2,1-5H3
InChIKeyFWZQSMLVKIMBTQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.00
Rot. Bonds6

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one (PubChem CID 17337708) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
PubChem CID17337708
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H30N2O5S/c1-17-10-11-19(16-18(17)2)31(27,28)25-14-12-24(13-15-25)22(26)23(3,4)30-21-9-7-6-8-20(21)29-5/h6-11,16H,12-15H2,1-5H3
InChIKeyFWZQSMLVKIMBTQ-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one with MolForge

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Related Compounds

N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 2688194
2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 175467284
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
4-(3,4-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 46457488
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one (CID 17337708) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one is COc1ccccc1OC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one?
The InChIKey is FWZQSMLVKIMBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-10-11-19(16-18(17)2)31(27,28)25-14-12-24(13-15-25)22(26)23(3,4)30-21-9-7-6-8-20(21)29-5/h6-11,16H,12-15H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one has a molecular weight of 446.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 17337708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).