2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid

C13H17NO6S — CID 43610875

IUPAC2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-14(9-4-6-20-7-5-9)21(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-3,8-9,15H,4-7H2,1H3,(H,16,17)
InChIKeyGEKGHDUWPCOCIG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.89
Rot. Bonds4

About 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid

2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid (PubChem CID 43610875) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
PubChem CID43610875
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-14(9-4-6-20-7-5-9)21(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-3,8-9,15H,4-7H2,1H3,(H,16,17)
InChIKeyGEKGHDUWPCOCIG-UHFFFAOYSA-N
XLogP0.89
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyclopropyl(methyl)sulfamoyl]-2-morpholin-4-ylbenzoic acid
CID 68839577
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxybenzoic acid
CID 54876183
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
8-[methyl(oxan-4-yl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 68565883
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640
2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
CID 61403448
3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090975
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid (CID 43610875) is 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid is CN(C1CCOCC1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The InChIKey is GEKGHDUWPCOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-14(9-4-6-20-7-5-9)21(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-3,8-9,15H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43610875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).