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

C13H19NO6S — CID 102695497

IUPAC4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)(C)C(C)O
InChIInChI=1S/C13H19NO6S/c1-8(15)13(2,3)14-21(18,19)11-6-5-9(12(16)17)7-10(11)20-4/h5-8,14-15H,1-4H3,(H,16,17)
InChIKeyVURVTGUZJBSXEC-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.83
Rot. Bonds6

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

4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid (PubChem CID 102695497) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
PubChem CID102695497
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)(C)C(C)O
InChIInChI=1S/C13H19NO6S/c1-8(15)13(2,3)14-21(18,19)11-6-5-9(12(16)17)7-10(11)20-4/h5-8,14-15H,1-4H3,(H,16,17)
InChIKeyVURVTGUZJBSXEC-UHFFFAOYSA-N
XLogP0.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
CID 102694796
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694792
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid (CID 102695497) is 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)(C)C(C)O.
What is the InChIKey of 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid?
The InChIKey is VURVTGUZJBSXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-8(15)13(2,3)14-21(18,19)11-6-5-9(12(16)17)7-10(11)20-4/h5-8,14-15H,1-4H3,(H,16,17).
What are the key properties of 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid?
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid is sourced from PubChem (CID 102695497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).