3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid

C13H19NO6S — CID 106155850

IUPAC3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCOCC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO6S/c1-9-3-4-10(13(16)17)7-12(9)21(18,19)14-11(5-6-15)8-20-2/h3-4,7,11,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyHBWAPTGXQDVZAC-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.37
Rot. Bonds8

About 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid

3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 106155850) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID106155850
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCOCC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO6S/c1-9-3-4-10(13(16)17)7-12(9)21(18,19)14-11(5-6-15)8-20-2/h3-4,7,11,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyHBWAPTGXQDVZAC-UHFFFAOYSA-N
XLogP0.37
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
CID 97071037
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
4-(2-hydroxyethylamino)-3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99981147
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
N-(4-hydroxy-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 113346258
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
2-amino-4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 106152688

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 106155850) is 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid is COCC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is HBWAPTGXQDVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9-3-4-10(13(16)17)7-12(9)21(18,19)14-11(5-6-15)8-20-2/h3-4,7,11,14-15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 106155850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).