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

C24H21FN2O2S2 — CID 46257393

IUPAC(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCc1cccc(C)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O2S2/c1-17-8-6-9-18(2)23(17)27-24(30-16-19-10-7-11-20(25)14-19)22(15-26)31(28,29)21-12-4-3-5-13-21/h3-14,27H,16H2,1-2H3/b24-22+
InChIKeyUYMFCLOLKKOEOL-ZNTNEXAZSA-N
MW452.58 g/mol
LogP5.95
Rot. Bonds7

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

(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile (PubChem CID 46257393) has the molecular formula C24H21FN2O2S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
PubChem CID46257393
Molecular FormulaC24H21FN2O2S2
Molecular Weight452.58 g/mol
Exact Mass452.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
SMILESCc1cccc(C)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FN2O2S2/c1-17-8-6-9-18(2)23(17)27-24(30-16-19-10-7-11-20(25)14-19)22(15-26)31(28,29)21-12-4-3-5-13-21/h3-14,27H,16H2,1-2H3/b24-22+
InChIKeyUYMFCLOLKKOEOL-ZNTNEXAZSA-N
XLogP5.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile (CID 46257393) is (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile is Cc1cccc(C)c1N/C(SCc1cccc(F)c1)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
The InChIKey is UYMFCLOLKKOEOL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C24H21FN2O2S2/c1-17-8-6-9-18(2)23(17)27-24(30-16-19-10-7-11-20(25)14-19)22(15-26)31(28,29)21-12-4-3-5-13-21/h3-14,27H,16H2,1-2H3/b24-22+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile has a molecular weight of 452.58 g/mol, XLogP of 5.95, 7 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-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile is sourced from PubChem (CID 46257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).