(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate

C20H22N2O5S — CID 8800071

IUPAC(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-22(5-2)28(24,25)17-10-8-16(9-11-17)20(23)27-18-12-7-15(14-21)13-19(18)26-6-3/h7-13H,4-6H2,1-3H3
InChIKeyFCOQPSDYYUNLEU-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.21
Rot. Bonds8

About (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate

(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate (PubChem CID 8800071) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
PubChem CID8800071
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-22(5-2)28(24,25)17-10-8-16(9-11-17)20(23)27-18-12-7-15(14-21)13-19(18)26-6-3/h7-13H,4-6H2,1-3H3
InChIKeyFCOQPSDYYUNLEU-UHFFFAOYSA-N
XLogP3.21
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
2-(4-cyano-2-methoxyphenoxy)-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 2492497
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
4-(diethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
CID 24548544
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
CID 55387822
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
CID 55774223

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate (CID 8800071) is (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate is CCOc1cc(C#N)ccc1OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate?
The InChIKey is FCOQPSDYYUNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-22(5-2)28(24,25)17-10-8-16(9-11-17)20(23)27-18-12-7-15(14-21)13-19(18)26-6-3/h7-13H,4-6H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate?
(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate has a molecular weight of 402.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 8800071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).