(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile

C26H25FN2O2S2 — CID 46257461

IUPAC(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCCc1cccc(CC)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25FN2O2S2/c1-3-20-11-9-12-21(4-2)25(20)29-26(32-18-19-10-8-13-22(27)16-19)24(17-28)33(30,31)23-14-6-5-7-15-23/h5-16,29H,3-4,18H2,1-2H3/b26-24+
InChIKeyLNJDPNUEXAAGFA-SHHOIMCASA-N
MW480.63 g/mol
LogP6.46
Rot. Bonds9

About (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile (PubChem CID 46257461) has the molecular formula C26H25FN2O2S2 and a molecular weight of 480.63 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
PubChem CID46257461
Molecular FormulaC26H25FN2O2S2
Molecular Weight480.63 g/mol
Exact Mass480.13
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCCc1cccc(CC)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25FN2O2S2/c1-3-20-11-9-12-21(4-2)25(20)29-26(32-18-19-10-8-13-22(27)16-19)24(17-28)33(30,31)23-14-6-5-7-15-23/h5-16,29H,3-4,18H2,1-2H3/b26-24+
InChIKeyLNJDPNUEXAAGFA-SHHOIMCASA-N
XLogP6.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.46
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-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257393
(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257450
(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
CID 46257518
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(E)-2-(benzenesulfonyl)-3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2208875
N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
N-(2,6-diethylphenyl)-2,4-difluorobenzamide
CID 2495338
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 113069197
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2,6-diethylphenyl)acetamide
CID 126120612

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile (CID 46257461) is (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile is CCc1cccc(CC)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The InChIKey is LNJDPNUEXAAGFA-SHHOIMCASA-N. The full InChI is InChI=1S/C26H25FN2O2S2/c1-3-20-11-9-12-21(4-2)25(20)29-26(32-18-19-10-8-13-22(27)16-19)24(17-28)33(30,31)23-14-6-5-7-15-23/h5-16,29H,3-4,18H2,1-2H3/b26-24+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile has a molecular weight of 480.63 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile is sourced from PubChem (CID 46257461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).