3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid

C12H14N2O4S — CID 54876671

IUPAC3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O4S/c1-2-14(8-4-7-13)19(17,18)11-6-3-5-10(9-11)12(15)16/h3,5-6,9H,2,4,8H2,1H3,(H,15,16)
InChIKeyKYTLOYPQDAYDKP-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.31
Rot. Bonds6

About 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid

3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 54876671) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
PubChem CID54876671
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N2O4S/c1-2-14(8-4-7-13)19(17,18)11-6-3-5-10(9-11)12(15)16/h3,5-6,9H,2,4,8H2,1H3,(H,15,16)
InChIKeyKYTLOYPQDAYDKP-UHFFFAOYSA-N
XLogP1.31
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl(2-methoxyethyl)sulfamoyl]benzoic acid
CID 61384452
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565
cyanomethyl 3-(diethylsulfamoyl)benzoate
CID 2505913
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]benzoic acid
CID 103101549
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
[(1R)-1-cyanoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505878
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid (CID 54876671) is 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid is CCN(CCC#N)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is KYTLOYPQDAYDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-14(8-4-7-13)19(17,18)11-6-3-5-10(9-11)12(15)16/h3,5-6,9H,2,4,8H2,1H3,(H,15,16).
What are the key properties of 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid?
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 54876671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).