(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

C12H12Cl2N2O2S — CID 134100279

IUPAC(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O2S/c1-8(2)19(17,18)12(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7-8,16H,1-2H3/b12-7+
InChIKeyHPOZBBJPEFIMKC-KPKJPENVSA-N
MW319.21 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (PubChem CID 134100279) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
PubChem CID134100279
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O2S/c1-8(2)19(17,18)12(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7-8,16H,1-2H3/b12-7+
InChIKeyHPOZBBJPEFIMKC-KPKJPENVSA-N
XLogP3.59
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
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-dichloro-N-ethylanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
CID 134100261
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
(Z)-2-cyano-3-(3,5-dichloroanilino)prop-2-enethioamide
CID 20787420
N-(3,5-dichlorophenyl)-4-(2,2-dicyanoethenylamino)benzenesulfonamide
CID 168543235
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
CID 134100309
(Z)-2-cyano-3-(3,5-dichloroanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861275
(E)-2-(3-chloro-4-fluorophenyl)-1-cyano-N-(4-fluorophenyl)ethenesulfonamide
CID 25052637
1,3-dichloro-5-propan-2-ylsulfonylbenzene
CID 22953572
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
3,5-dichloro-N-propan-2-ylaniline
CID 2758170
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (CID 134100279) is (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is CC(C)S(=O)(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The InChIKey is HPOZBBJPEFIMKC-KPKJPENVSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-8(2)19(17,18)12(6-15)7-16-11-4-9(13)3-10(14)5-11/h3-5,7-8,16H,1-2H3/b12-7+.
What are the key properties of (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
(E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile has a molecular weight of 319.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 134100279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).