2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

C13H19NO5S2 — CID 63966404

IUPAC2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C13H19NO5S2/c1-8(7-20-3)6-14-21(18,19)12-5-10(13(16)17)11(15)4-9(12)2/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNYEIXJJMKPFLQZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.68
Rot. Bonds7

About 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (PubChem CID 63966404) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
PubChem CID63966404
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C13H19NO5S2/c1-8(7-20-3)6-14-21(18,19)12-5-10(13(16)17)11(15)4-9(12)2/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNYEIXJJMKPFLQZ-UHFFFAOYSA-N
XLogP1.68
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266448
5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095
2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61403390
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
4-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982011
2-hydroxy-4-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395257
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064853
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (CID 63966404) is 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is CSCC(C)CNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C.
What is the InChIKey of 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The InChIKey is NYEIXJJMKPFLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8(7-20-3)6-14-21(18,19)12-5-10(13(16)17)11(15)4-9(12)2/h4-5,8,14-15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63966404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).