2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

C24H30N2O5S — CID 31137141

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C24H30N2O5S/c1-18-7-10-22(23(15-18)30-2)31-17-24(27)25-11-13-26(14-12-25)32(28,29)21-9-8-19-5-3-4-6-20(19)16-21/h7-10,15-16H,3-6,11-14,17H2,1-2H3
InChIKeyOAZUNZMEXNWYQA-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.79
Rot. Bonds6

About 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone

2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 31137141) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID31137141
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C24H30N2O5S/c1-18-7-10-22(23(15-18)30-2)31-17-24(27)25-11-13-26(14-12-25)32(28,29)21-9-8-19-5-3-4-6-20(19)16-21/h7-10,15-16H,3-6,11-14,17H2,1-2H3
InChIKeyOAZUNZMEXNWYQA-UHFFFAOYSA-N
XLogP2.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
2-[2-methoxy-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]phenoxy]-1-morpholin-4-ylethanone
CID 25162377
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 55876132
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
CID 55868194
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone (CID 31137141) is 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is COc1cc(C)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is OAZUNZMEXNWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-7-10-22(23(15-18)30-2)31-17-24(27)25-11-13-26(14-12-25)32(28,29)21-9-8-19-5-3-4-6-20(19)16-21/h7-10,15-16H,3-6,11-14,17H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 31137141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).