5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid

C12H14N2O5S — CID 62666189

IUPAC5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(C)C#N
InChIInChI=1S/C12H14N2O5S/c1-7(5-13)6-14-20(18,19)11-4-9(12(16)17)10(15)3-8(11)2/h3-4,7,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyWXUYRXOEFYLSOC-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.84
Rot. Bonds5

About 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid

5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid (PubChem CID 62666189) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
PubChem CID62666189
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(C)C#N
InChIInChI=1S/C12H14N2O5S/c1-7(5-13)6-14-20(18,19)11-4-9(12(16)17)10(15)3-8(11)2/h3-4,7,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyWXUYRXOEFYLSOC-UHFFFAOYSA-N
XLogP0.84
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid
CID 447400
2-Hydroxy-5-methylsulfamoyl-benzoic acid
CID 14490061
5-(Dimethylsulfamoyl)-2-hydroxybenzoic acid
CID 14490070
5-(Diethylsulfamoyl)-2-hydroxybenzoic acid
CID 438860
5-(Chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid
CID 16771226
4-Methyl-5-sulfosalicylic acid
CID 23423378
Triethylaminium 3-carboxy-4-hydroxybenzenesulfonate
CID 129881407
(2-Amino-2-oxoethyl)azanium;3-carboxy-4-hydroxybenzenesulfonate
CID 139041702
Glycinium 3-carboxy-4-hydroxybenzenesulfonate
CID 139086437
5-((2-(2-cyanoacetyl)hydrazineyl)sulfonyl)-2-hydroxybenzoic Acid
CID 172011533
2-Hydroxy-4-methyl-5-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29042656
2-Hydroxy-5-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29564461

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid (CID 62666189) is 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)NCC(C)C#N.
What is the InChIKey of 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid?
The InChIKey is WXUYRXOEFYLSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7(5-13)6-14-20(18,19)11-4-9(12(16)17)10(15)3-8(11)2/h3-4,7,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid?
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 62666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).