1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine

C28H32F2N2O5S — CID 98402851

IUPAC1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
SMILESCOc1cccc([C@H](CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)OCc2ccc(C)cc2)c1
InChIInChI=1S/C28H32F2N2O5S/c1-21-9-11-22(12-10-21)20-36-27(23-5-3-6-24(17-23)35-2)19-31-13-15-32(16-14-31)38(33,34)26-8-4-7-25(18-26)37-28(29)30/h3-12,17-18,27-28H,13-16,19-20H2,1-2H3/t27-/m0/s1
InChIKeyDCEYMYODNAYAKE-MHZLTWQESA-N
MW546.64 g/mol
LogP4.87
Rot. Bonds11

About 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine

1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine (PubChem CID 98402851) has the molecular formula C28H32F2N2O5S and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
PubChem CID98402851
Molecular FormulaC28H32F2N2O5S
Molecular Weight546.64 g/mol
Exact Mass546.20
IUPAC Name1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
SMILESCOc1cccc([C@H](CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)OCc2ccc(C)cc2)c1
InChIInChI=1S/C28H32F2N2O5S/c1-21-9-11-22(12-10-21)20-36-27(23-5-3-6-24(17-23)35-2)19-31-13-15-32(16-14-31)38(33,34)26-8-4-7-25(18-26)37-28(29)30/h3-12,17-18,27-28H,13-16,19-20H2,1-2H3/t27-/m0/s1
InChIKeyDCEYMYODNAYAKE-MHZLTWQESA-N
XLogP4.87
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 46099189
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
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
2-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46099057
1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine
CID 92767343
4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772978
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
(2,6-difluorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092345
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
4-[[(1S)-1-(3-methoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethoxy]methyl]benzonitrile
CID 98333518

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine (CID 98402851) is 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine is COc1cccc([C@H](CN2CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC2)OCc2ccc(C)cc2)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine?
The InChIKey is DCEYMYODNAYAKE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32F2N2O5S/c1-21-9-11-22(12-10-21)20-36-27(23-5-3-6-24(17-23)35-2)19-31-13-15-32(16-14-31)38(33,34)26-8-4-7-25(18-26)37-28(29)30/h3-12,17-18,27-28H,13-16,19-20H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine?
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine has a molecular weight of 546.64 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine is sourced from PubChem (CID 98402851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).