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

C27H29ClF2N2O5S — CID 46099201

IUPAC1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C27H29ClF2N2O5S/c1-35-24-7-3-5-21(17-24)26(36-19-20-4-2-6-22(28)16-20)18-31-12-14-32(15-13-31)38(33,34)25-10-8-23(9-11-25)37-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3
InChIKeyLCQLKODNEZLGJT-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.21
Rot. Bonds11

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

1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 46099201) has the molecular formula C27H29ClF2N2O5S and a molecular weight of 567.05 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID46099201
Molecular FormulaC27H29ClF2N2O5S
Molecular Weight567.05 g/mol
Exact Mass566.15
IUPAC Name1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESCOc1cccc(C(CN2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C27H29ClF2N2O5S/c1-35-24-7-3-5-21(17-24)26(36-19-20-4-2-6-22(28)16-20)18-31-12-14-32(15-13-31)38(33,34)25-10-8-23(9-11-25)37-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3
InChIKeyLCQLKODNEZLGJT-UHFFFAOYSA-N
XLogP5.21
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 98408283
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-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine
CID 92767343
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 46092556
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
4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 46099138
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 98403244
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine (CID 46099201) is 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine is COc1cccc(C(CN2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)OCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is LCQLKODNEZLGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O5S/c1-35-24-7-3-5-21(17-24)26(36-19-20-4-2-6-22(28)16-20)18-31-12-14-32(15-13-31)38(33,34)25-10-8-23(9-11-25)37-27(29)30/h2-11,16-17,26-27H,12-15,18-19H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 567.05 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46099201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).