5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

C13H16N2O5S — CID 63223536

IUPAC5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H16N2O5S/c1-8-6-11(16)10(13(17)18)7-12(8)21(19,20)15(3)9(2)4-5-14/h6-7,9,16H,4H2,1-3H3,(H,17,18)
InChIKeyHYDQCUDNCAUWJJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.32
Rot. Bonds5

About 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (PubChem CID 63223536) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
PubChem CID63223536
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H16N2O5S/c1-8-6-11(16)10(13(17)18)7-12(8)21(19,20)15(3)9(2)4-5-14/h6-7,9,16H,4H2,1-3H3,(H,17,18)
InChIKeyHYDQCUDNCAUWJJ-UHFFFAOYSA-N
XLogP1.32
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
5-(1-cyanopropan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62093728
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 81450648
2-hydroxy-5-[2-methoxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 61040560
5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 60951459
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63223323
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
5-[(2-fluorophenyl)-methylsulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 51127103

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (CID 63223536) is 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N.
What is the InChIKey of 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The InChIKey is HYDQCUDNCAUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8-6-11(16)10(13(17)18)7-12(8)21(19,20)15(3)9(2)4-5-14/h6-7,9,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 63223536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).