(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile

C13H14ClNO3S — CID 15414713

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
SMILESCCO/C(CC)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c1-3-12(18-4-2)13(9-15)19(16,17)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3/b13-12+
InChIKeyKDNNQDPCXSQDQQ-OUKQBFOZSA-N
MW299.78 g/mol
LogP3.30
Rot. Bonds5

About (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile (PubChem CID 15414713) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
PubChem CID15414713
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
SMILESCCO/C(CC)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c1-3-12(18-4-2)13(9-15)19(16,17)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3/b13-12+
InChIKeyKDNNQDPCXSQDQQ-OUKQBFOZSA-N
XLogP3.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
ethyl (2S)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
CID 93475763
ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
CID 93475762
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 86803231
ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate
CID 3802181
2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
CID 70150368
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile
CID 22622732
CID 131863452
CID 131863452
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile (CID 15414713) is (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile is CCO/C(CC)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile?
The InChIKey is KDNNQDPCXSQDQQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-3-12(18-4-2)13(9-15)19(16,17)11-7-5-10(14)6-8-11/h5-8H,3-4H2,1-2H3/b13-12+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile has a molecular weight of 299.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile is sourced from PubChem (CID 15414713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).