3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid

C13H19NO6S — CID 66091999

IUPAC3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO6S/c1-9(5-6-15)8-14-21(18,19)12-7-10(13(16)17)3-4-11(12)20-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyADDVNDZXGBIAQQ-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.69
Rot. Bonds8

About 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid

3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid (PubChem CID 66091999) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
PubChem CID66091999
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO
InChIInChI=1S/C13H19NO6S/c1-9(5-6-15)8-14-21(18,19)12-7-10(13(16)17)3-4-11(12)20-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyADDVNDZXGBIAQQ-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 66107574
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
5-(cyclopropanecarbonyl)-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 39450572
6-[(4-hydroxy-2-methylbutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 66090839

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid (CID 66091999) is 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)CCO.
What is the InChIKey of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is ADDVNDZXGBIAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(5-6-15)8-14-21(18,19)12-7-10(13(16)17)3-4-11(12)20-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid?
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 66091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).