1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine

C23H28F2N2O5S — CID 92767343

IUPAC1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine
SMILESC=CCO[C@H](CN1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1
InChIInChI=1S/C23H28F2N2O5S/c1-3-15-31-22(18-5-4-6-20(16-18)30-2)17-26-11-13-27(14-12-26)33(28,29)21-9-7-19(8-10-21)32-23(24)25/h3-10,16,22-23H,1,11-15,17H2,2H3/t22-/m1/s1
InChIKeyXLPZLADVIANUPV-JOCHJYFZSA-N
MW482.55 g/mol
LogP3.55
Rot. Bonds11

About 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine

1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine (PubChem CID 92767343) has the molecular formula C23H28F2N2O5S and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine
PubChem CID92767343
Molecular FormulaC23H28F2N2O5S
Molecular Weight482.55 g/mol
Exact Mass482.17
IUPAC Name1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine
SMILESC=CCO[C@H](CN1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1
InChIInChI=1S/C23H28F2N2O5S/c1-3-15-31-22(18-5-4-6-20(16-18)30-2)17-26-11-13-27(14-12-26)33(28,29)21-9-7-19(8-10-21)32-23(24)25/h3-10,16,22-23H,1,11-15,17H2,2H3/t22-/m1/s1
InChIKeyXLPZLADVIANUPV-JOCHJYFZSA-N
XLogP3.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[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-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
4-[[(1S)-2-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772978
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 98333586
4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 46099138
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-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine (CID 92767343) is 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine is C=CCO[C@H](CN1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine?
The InChIKey is XLPZLADVIANUPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28F2N2O5S/c1-3-15-31-22(18-5-4-6-20(16-18)30-2)17-26-11-13-27(14-12-26)33(28,29)21-9-7-19(8-10-21)32-23(24)25/h3-10,16,22-23H,1,11-15,17H2,2H3/t22-/m1/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine?
1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine has a molecular weight of 482.55 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]sulfonyl-4-[(2S)-2-(3-methoxyphenyl)-2-prop-2-enoxyethyl]piperazine is sourced from PubChem (CID 92767343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).