2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid

C13H17NO5S2 — CID 107266448

IUPAC2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)CC1
InChIInChI=1S/C13H17NO5S2/c1-8-5-10(15)9(12(16)17)6-11(8)21(18,19)14-7-13(20-2)3-4-13/h5-6,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHZLWJNVCCHGWSJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.57
Rot. Bonds6

About 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid

2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid (PubChem CID 107266448) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
PubChem CID107266448
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)CC1
InChIInChI=1S/C13H17NO5S2/c1-8-5-10(15)9(12(16)17)6-11(8)21(18,19)14-7-13(20-2)3-4-13/h5-6,14-15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHZLWJNVCCHGWSJ-UHFFFAOYSA-N
XLogP1.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.57
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-(Chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid
CID 16771226
4-Methyl-5-sulfosalicylic acid
CID 23423378
2-Hydroxy-4-methyl-5-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29042656
2-Hydroxy-5-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29564461
2-Hydroxy-4-methyl-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225917
2-Hydroxy-4-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712512
5-[(3,3-Difluoro-2-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 105642934
5-[(2,2-Difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 106168679
5-(2,2-Difluoroethylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 115405527
2-Hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515847

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid (CID 107266448) is 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid is CSC1(CNS(=O)(=O)c2cc(C(=O)O)c(O)cc2C)CC1.
What is the InChIKey of 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The InChIKey is HZLWJNVCCHGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-8-5-10(15)9(12(16)17)6-11(8)21(18,19)14-7-13(20-2)3-4-13/h5-6,14-15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.57, 6 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-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107266448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).