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

C13H19NO6S — CID 115358266

IUPAC3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C13H19NO6S/c1-13(2,8-15)7-14-21(18,19)11-6-9(12(16)17)4-5-10(11)20-3/h4-6,14-15H,7-8H2,1-3H3,(H,16,17)
InChIKeyVMHRZDXWMCDTCD-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.69
Rot. Bonds7

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

3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid (PubChem CID 115358266) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
PubChem CID115358266
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C13H19NO6S/c1-13(2,8-15)7-14-21(18,19)11-6-9(12(16)17)4-5-10(11)20-3/h4-6,14-15H,7-8H2,1-3H3,(H,16,17)
InChIKeyVMHRZDXWMCDTCD-UHFFFAOYSA-N
XLogP0.69
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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

4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid (CID 115358266) is 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO.
What is the InChIKey of 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is VMHRZDXWMCDTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-13(2,8-15)7-14-21(18,19)11-6-9(12(16)17)4-5-10(11)20-3/h4-6,14-15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid?
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 115358266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).