1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine

C26H27ClF2N2O4S — CID 46098993

IUPAC1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C26H27ClF2N2O4S/c1-34-22-8-3-6-20(16-22)25(35-18-19-5-2-7-21(27)15-19)17-30-11-13-31(14-12-30)36(32,33)26-23(28)9-4-10-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyUHZLLOXUPCVXBA-UHFFFAOYSA-N
MW537.03 g/mol
LogP4.89
Rot. Bonds9

About 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine

1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine (PubChem CID 46098993) has the molecular formula C26H27ClF2N2O4S and a molecular weight of 537.03 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
PubChem CID46098993
Molecular FormulaC26H27ClF2N2O4S
Molecular Weight537.03 g/mol
Exact Mass536.13
IUPAC Name1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C26H27ClF2N2O4S/c1-34-22-8-3-6-20(16-22)25(35-18-19-5-2-7-21(27)15-19)17-30-11-13-31(14-12-30)36(32,33)26-23(28)9-4-10-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3
InChIKeyUHZLLOXUPCVXBA-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.03
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 46092556
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 46099201
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 98408283
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 98403244
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
CID 98412848
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 92768528
1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 92769696

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine (CID 46098993) is 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine is COc1cccc(C(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)OCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine?
The InChIKey is UHZLLOXUPCVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N2O4S/c1-34-22-8-3-6-20(16-22)25(35-18-19-5-2-7-21(27)15-19)17-30-11-13-31(14-12-30)36(32,33)26-23(28)9-4-10-24(26)29/h2-10,15-16,25H,11-14,17-18H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine?
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine has a molecular weight of 537.03 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 46098993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).