(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile

C17H13ClN2O6S — CID 1186507

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13ClN2O6S/c1-2-26-16-9-11(8-15(17(16)21)20(22)23)7-14(10-19)27(24,25)13-5-3-12(18)4-6-13/h3-9,21H,2H2,1H3/b14-7+
InChIKeyQPRLWYOYHMNXPC-VGOFMYFVSA-N
MW408.82 g/mol
LogP3.69
Rot. Bonds6

About (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 1186507) has the molecular formula C17H13ClN2O6S and a molecular weight of 408.82 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID1186507
Molecular FormulaC17H13ClN2O6S
Molecular Weight408.82 g/mol
Exact Mass408.02
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13ClN2O6S/c1-2-26-16-9-11(8-15(17(16)21)20(22)23)7-14(10-19)27(24,25)13-5-3-12(18)4-6-13/h3-9,21H,2H2,1H3/b14-7+
InChIKeyQPRLWYOYHMNXPC-VGOFMYFVSA-N
XLogP3.69
TPSA130.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (CID 1186507) is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is QPRLWYOYHMNXPC-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H13ClN2O6S/c1-2-26-16-9-11(8-15(17(16)21)20(22)23)7-14(10-19)27(24,25)13-5-3-12(18)4-6-13/h3-9,21H,2H2,1H3/b14-7+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 408.82 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 1186507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).