3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid

C11H15NO6S — CID 107215557

IUPAC3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CO
InChIInChI=1S/C11H15NO6S/c1-7(6-13)12-19(16,17)10-5-8(11(14)15)3-4-9(10)18-2/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyPHQNSXMVGWXMRC-ZETCQYMHSA-N
MW289.31 g/mol
LogP0.05
Rot. Bonds6

About 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid

3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 107215557) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID107215557
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CO
InChIInChI=1S/C11H15NO6S/c1-7(6-13)12-19(16,17)10-5-8(11(14)15)3-4-9(10)18-2/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyPHQNSXMVGWXMRC-ZETCQYMHSA-N
XLogP0.05
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzenesulfonamide
CID 79027643
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
CID 102694796
(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
CID 120968720
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid (CID 107215557) is 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CO.
What is the InChIKey of 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is PHQNSXMVGWXMRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-7(6-13)12-19(16,17)10-5-8(11(14)15)3-4-9(10)18-2/h3-5,7,12-13H,6H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid?
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 107215557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).