(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile

C24H21FN2O2S2 — CID 46257450

IUPAC(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCCc1ccccc1N/C(SCc1ccc(F)cc1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O2S2/c1-2-19-8-6-7-11-22(19)27-24(30-17-18-12-14-20(25)15-13-18)23(16-26)31(28,29)21-9-4-3-5-10-21/h3-15,27H,2,17H2,1H3/b24-23+
InChIKeyJPMQYBBSUAAOPQ-WCWDXBQESA-N
MW452.58 g/mol
LogP5.90
Rot. Bonds8

About (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile (PubChem CID 46257450) has the molecular formula C24H21FN2O2S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
PubChem CID46257450
Molecular FormulaC24H21FN2O2S2
Molecular Weight452.58 g/mol
Exact Mass452.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCCc1ccccc1N/C(SCc1ccc(F)cc1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O2S2/c1-2-19-8-6-7-11-22(19)27-24(30-17-18-12-14-20(25)15-13-18)23(16-26)31(28,29)21-9-4-3-5-10-21/h3-15,27H,2,17H2,1H3/b24-23+
InChIKeyJPMQYBBSUAAOPQ-WCWDXBQESA-N
XLogP5.90
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257461
(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257393
2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
CID 3849818
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 3256191
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499158
N-(2-ethylphenyl)-2-[(4-fluorobenzoyl)amino]benzamide
CID 58758751
N-(2-ethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]acetamide
CID 20908533
N-(2-ethylphenyl)-6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497727
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423312
1-(2,5-difluorophenyl)-3-(2-ethylphenyl)urea
CID 6465020
(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660446
(3S,6S)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933187

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile (CID 46257450) is (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile is CCc1ccccc1N/C(SCc1ccc(F)cc1)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The InChIKey is JPMQYBBSUAAOPQ-WCWDXBQESA-N. The full InChI is InChI=1S/C24H21FN2O2S2/c1-2-19-8-6-7-11-22(19)27-24(30-17-18-12-14-20(25)15-13-18)23(16-26)31(28,29)21-9-4-3-5-10-21/h3-15,27H,2,17H2,1H3/b24-23+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile has a molecular weight of 452.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile is sourced from PubChem (CID 46257450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).