(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

C22H16FNO3S — CID 2677654

IUPAC(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16FNO3S/c23-19-10-12-20(13-11-19)28(25,26)21(15-24)14-18-8-4-5-9-22(18)27-16-17-6-2-1-3-7-17/h1-14H,16H2/b21-14+
InChIKeyOIDDRIYZZLSKBM-KGENOOAVSA-N
MW393.44 g/mol
LogP4.74
Rot. Bonds6

About (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2677654) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2677654
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16FNO3S/c23-19-10-12-20(13-11-19)28(25,26)21(15-24)14-18-8-4-5-9-22(18)27-16-17-6-2-1-3-7-17/h1-14H,16H2/b21-14+
InChIKeyOIDDRIYZZLSKBM-KGENOOAVSA-N
XLogP4.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2208875
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178374
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile (CID 2677654) is (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is OIDDRIYZZLSKBM-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16FNO3S/c23-19-10-12-20(13-11-19)28(25,26)21(15-24)14-18-8-4-5-9-22(18)27-16-17-6-2-1-3-7-17/h1-14H,16H2/b21-14+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 393.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2677654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).