(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

C12H13ClN2O2S — CID 2819977

IUPAC(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)/C(C#N)=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-9(2)18(16,17)12(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/b12-8+
InChIKeyMJEPGJGSFYYKMR-XYOKQWHBSA-N
MW284.77 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile

(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (PubChem CID 2819977) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
PubChem CID2819977
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)S(=O)(=O)/C(C#N)=C/Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-9(2)18(16,17)12(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/b12-8+
InChIKeyMJEPGJGSFYYKMR-XYOKQWHBSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile (CID 2819977) is (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is CC(C)S(=O)(=O)/C(C#N)=C/Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
The InChIKey is MJEPGJGSFYYKMR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-9(2)18(16,17)12(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/b12-8+.
What are the key properties of (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile?
(E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile has a molecular weight of 284.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloroanilino)-2-propan-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2819977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).