(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C23H17ClN2O4S — CID 2409931

IUPAC(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-2-14-26(22-9-4-3-8-21(22)24)31(28,29)20-7-5-6-18(15-20)23(27)30-19-12-10-17(16-25)11-13-19/h2-13,15H,1,14H2
InChIKeyZXTBZHWZAUFOBN-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.81
Rot. Bonds7

About (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2409931) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2409931
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-2-14-26(22-9-4-3-8-21(22)24)31(28,29)20-7-5-6-18(15-20)23(27)30-19-12-10-17(16-25)11-13-19/h2-13,15H,1,14H2
InChIKeyZXTBZHWZAUFOBN-UHFFFAOYSA-N
XLogP4.81
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
(4-chlorophenyl) 4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2667252
(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 3263241
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 112844113
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 35836079
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
4-chloro-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(4-cyanophenyl)benzamide
CID 26683589

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2409931) is (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is ZXTBZHWZAUFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-2-14-26(22-9-4-3-8-21(22)24)31(28,29)20-7-5-6-18(15-20)23(27)30-19-12-10-17(16-25)11-13-19/h2-13,15H,1,14H2.
What are the key properties of (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 452.92 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2409931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).