1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate

C20H22N2O4S — CID 46675240

IUPAC1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C#N)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-6-16-9-11-18(12-10-16)22-27(24,25)19-8-5-7-17(13-19)20(23)26-15(2)14-21/h5,7-13,15,22H,3-4,6H2,1-2H3
InChIKeyKESIQLXYVAAUDG-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.90
Rot. Bonds8

About 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate

1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate (PubChem CID 46675240) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate
PubChem CID46675240
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C#N)c2)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-6-16-9-11-18(12-10-16)22-27(24,25)19-8-5-7-17(13-19)20(23)26-15(2)14-21/h5,7-13,15,22H,3-4,6H2,1-2H3
InChIKeyKESIQLXYVAAUDG-UHFFFAOYSA-N
XLogP3.90
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
3-[(4-butylphenyl)sulfamoyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 27258622
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
[(1R)-1-cyanoethyl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976917
[(1R)-1-cyanoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451695
3-[(4-butylphenyl)sulfamoyl]-N-(1-propylpiperidin-4-yl)benzamide
CID 55387130
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 8644524
N-butyl-N-methyl-3-[(4-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109065512
3-[(4-butylphenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 55347238

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate?
The IUPAC name of 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate (CID 46675240) is 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate?
The canonical SMILES for 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate is CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C#N)c2)cc1.
What is the InChIKey of 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate?
The InChIKey is KESIQLXYVAAUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-4-6-16-9-11-18(12-10-16)22-27(24,25)19-8-5-7-17(13-19)20(23)26-15(2)14-21/h5,7-13,15,22H,3-4,6H2,1-2H3.
What are the key properties of 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate?
1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate has a molecular weight of 386.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 3-[(4-butylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 46675240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).