2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

C22H21F2N3O5S — CID 24679935

IUPAC2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1OC(F)F
InChIInChI=1S/C22H21F2N3O5S/c1-31-18-7-4-6-16(21(18)32-22(23)24)9-10-20(28)26-11-13-27(14-12-26)33(29,30)19-8-3-2-5-17(19)15-25/h2-10,22H,11-14H2,1H3/b10-9+
InChIKeyCTXIZQPUCFJJGZ-MDZDMXLPSA-N
MW477.49 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24679935) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24679935
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1OC(F)F
InChIInChI=1S/C22H21F2N3O5S/c1-31-18-7-4-6-16(21(18)32-22(23)24)9-10-20(28)26-11-13-27(14-12-26)33(29,30)19-8-3-2-5-17(19)15-25/h2-10,22H,11-14H2,1H3/b10-9+
InChIKeyCTXIZQPUCFJJGZ-MDZDMXLPSA-N
XLogP2.71
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731
4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 24563487
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 16596357
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859
1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4881951
(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55341587
4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 17456605

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24679935) is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1OC(F)F.
What is the InChIKey of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CTXIZQPUCFJJGZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-31-18-7-4-6-16(21(18)32-22(23)24)9-10-20(28)26-11-13-27(14-12-26)33(29,30)19-8-3-2-5-17(19)15-25/h2-10,22H,11-14H2,1H3/b10-9+.
What are the key properties of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 477.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24679935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).