(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C23H17ClFNO4S — CID 1186479

IUPAC(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H17ClFNO4S/c1-29-23-13-16(12-18(14-26)31(27,28)17-6-3-2-4-7-17)10-11-22(23)30-15-19-20(24)8-5-9-21(19)25/h2-13H,15H2,1H3/b18-12-
InChIKeyGPEOQGQHYBSJSK-PDGQHHTCSA-N
MW457.91 g/mol
LogP5.41
Rot. Bonds7

About (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 1186479) has the molecular formula C23H17ClFNO4S and a molecular weight of 457.91 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID1186479
Molecular FormulaC23H17ClFNO4S
Molecular Weight457.91 g/mol
Exact Mass457.06
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H17ClFNO4S/c1-29-23-13-16(12-18(14-26)31(27,28)17-6-3-2-4-7-17)10-11-22(23)30-15-19-20(24)8-5-9-21(19)25/h2-13H,15H2,1H3/b18-12-
InChIKeyGPEOQGQHYBSJSK-PDGQHHTCSA-N
XLogP5.41
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2414859
5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4041623
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 1186479) is (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)S(=O)(=O)c2ccccc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is GPEOQGQHYBSJSK-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H17ClFNO4S/c1-29-23-13-16(12-18(14-26)31(27,28)17-6-3-2-4-7-17)10-11-22(23)30-15-19-20(24)8-5-9-21(19)25/h2-13H,15H2,1H3/b18-12-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 457.91 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 1186479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).