(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

C14H16Cl2N2O2S — CID 134100261

IUPAC(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCCN(/C=C(\C#N)S(=O)(=O)C(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2S/c1-4-18(13-6-11(15)5-12(16)7-13)9-14(8-17)21(19,20)10(2)3/h5-7,9-10H,4H2,1-3H3/b14-9+
InChIKeyYPMTWJIIJSKKBC-NTEUORMPSA-N
MW347.27 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (PubChem CID 134100261) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
PubChem CID134100261
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCCN(/C=C(\C#N)S(=O)(=O)C(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2S/c1-4-18(13-6-11(15)5-12(16)7-13)9-14(8-17)21(19,20)10(2)3/h5-7,9-10H,4H2,1-3H3/b14-9+
InChIKeyYPMTWJIIJSKKBC-NTEUORMPSA-N
XLogP4.01
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 54.01
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)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
CID 134100279
(2R)-2-(3,5-dichloro-N-ethylanilino)propanoic acid
CID 125045090
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
N-[2-(3,5-dichloro-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113071997
N-(3,5-dichlorophenyl)-N-(2-oxopropyl)methanesulfonamide
CID 20524752
(E)-2-[(E)-1-cyano-2-[ethyl(methyl)amino]ethenyl]sulfonyl-3-[ethyl(methyl)amino]prop-2-enenitrile
CID 14788420
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355
2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane
CID 162211008
2-(3,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 3138298
1,3-dichloro-5-propan-2-ylsulfonylbenzene
CID 22953572
(Z)-N-(2-chlorophenyl)-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108824386

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (CID 134100261) is (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is CCN(/C=C(\C#N)S(=O)(=O)C(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The InChIKey is YPMTWJIIJSKKBC-NTEUORMPSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c1-4-18(13-6-11(15)5-12(16)7-13)9-14(8-17)21(19,20)10(2)3/h5-7,9-10H,4H2,1-3H3/b14-9+.
What are the key properties of (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
(E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile has a molecular weight of 347.27 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 134100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).