1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine

C27H31ClN2O4S — CID 46099192

IUPAC1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cccc(S(=O)(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31ClN2O4S/c1-21-5-3-6-22(17-21)20-34-27(23-9-11-24(28)12-10-23)19-29-13-15-30(16-14-29)35(31,32)26-8-4-7-25(18-26)33-2/h3-12,17-18,27H,13-16,19-20H2,1-2H3
InChIKeyMETNMRVHZQMQIE-UHFFFAOYSA-N
MW515.08 g/mol
LogP4.92
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine (PubChem CID 46099192) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
PubChem CID46099192
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Name1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cccc(S(=O)(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H31ClN2O4S/c1-21-5-3-6-22(17-21)20-34-27(23-9-11-24(28)12-10-23)19-29-13-15-30(16-14-29)35(31,32)26-8-4-7-25(18-26)33-2/h3-12,17-18,27H,13-16,19-20H2,1-2H3
InChIKeyMETNMRVHZQMQIE-UHFFFAOYSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
3-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099072
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
CID 98412848
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 46099189
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 98402851
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine (CID 46099192) is 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine is COc1cccc(S(=O)(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The InChIKey is METNMRVHZQMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-21-5-3-6-22(17-21)20-34-27(23-9-11-24(28)12-10-23)19-29-13-15-30(16-14-29)35(31,32)26-8-4-7-25(18-26)33-2/h3-12,17-18,27H,13-16,19-20H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine has a molecular weight of 515.08 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 46099192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).