cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate

C17H22N2O4S — CID 7490670

IUPACcyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4S/c18-11-4-12-19-24(21,22)16-9-7-15(8-10-16)17(20)23-13-14-5-2-1-3-6-14/h7-10,14,19H,1-6,12-13H2
InChIKeyWPWVQXMGJNOJCC-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.62
Rot. Bonds7

About cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate

cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7490670) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7490670
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namecyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4S/c18-11-4-12-19-24(21,22)16-9-7-15(8-10-16)17(20)23-13-14-5-2-1-3-6-14/h7-10,14,19H,1-6,12-13H2
InChIKeyWPWVQXMGJNOJCC-UHFFFAOYSA-N
XLogP2.62
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
[(1R)-2-oxocyclohexyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490600
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
CID 97305932
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136
cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate (CID 7490670) is cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)OCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is WPWVQXMGJNOJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c18-11-4-12-19-24(21,22)16-9-7-15(8-10-16)17(20)23-13-14-5-2-1-3-6-14/h7-10,14,19H,1-6,12-13H2.
What are the key properties of cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate?
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 350.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7490670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).