2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

C21H31Cl2N3O5S — CID 24944730

IUPAC2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H31Cl2N3O5S/c1-30-13-12-24-8-10-25(11-9-24)21(27)16-31-15-17-4-2-3-7-26(17)32(28,29)18-5-6-19(22)20(23)14-18/h5-6,14,17H,2-4,7-13,15-16H2,1H3
InChIKeyILBBMTNOWMCBTH-UHFFFAOYSA-N
MW508.47 g/mol
LogP2.34
Rot. Bonds9

About 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (PubChem CID 24944730) has the molecular formula C21H31Cl2N3O5S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
PubChem CID24944730
Molecular FormulaC21H31Cl2N3O5S
Molecular Weight508.47 g/mol
Exact Mass507.14
IUPAC Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H31Cl2N3O5S/c1-30-13-12-24-8-10-25(11-9-24)21(27)16-31-15-17-4-2-3-7-26(17)32(28,29)18-5-6-19(22)20(23)14-18/h5-6,14,17H,2-4,7-13,15-16H2,1H3
InChIKeyILBBMTNOWMCBTH-UHFFFAOYSA-N
XLogP2.34
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67453377
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
2-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 69319727
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67454411
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 25114297
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (CID 24944730) is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is COCCN1CCN(C(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is ILBBMTNOWMCBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O5S/c1-30-13-12-24-8-10-25(11-9-24)21(27)16-31-15-17-4-2-3-7-26(17)32(28,29)18-5-6-19(22)20(23)14-18/h5-6,14,17H,2-4,7-13,15-16H2,1H3.
What are the key properties of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 508.47 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24944730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).