2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C20H20N2O6S — CID 27702853

IUPAC2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C20H20N2O6S/c1-26-18-9-4-15(12-19(18)29(24,25)22-16-5-6-16)20(23)28-11-10-27-17-7-2-14(13-21)3-8-17/h2-4,7-9,12,16,22H,5-6,10-11H2,1H3
InChIKeyIRFFMSKEDQTSLU-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.24
Rot. Bonds9

About 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 27702853) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID27702853
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C20H20N2O6S/c1-26-18-9-4-15(12-19(18)29(24,25)22-16-5-6-16)20(23)28-11-10-27-17-7-2-14(13-21)3-8-17/h2-4,7-9,12,16,22H,5-6,10-11H2,1H3
InChIKeyIRFFMSKEDQTSLU-UHFFFAOYSA-N
XLogP2.24
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 30292306
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917
2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
CID 27988560
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 27702853) is 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is IRFFMSKEDQTSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-26-18-9-4-15(12-19(18)29(24,25)22-16-5-6-16)20(23)28-11-10-27-17-7-2-14(13-21)3-8-17/h2-4,7-9,12,16,22H,5-6,10-11H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 416.46 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 27702853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).