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

C12H17NO6S — CID 102695383

IUPAC4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C12H17NO6S/c1-8(7-14)13(2)20(17,18)11-5-4-9(12(15)16)6-10(11)19-3/h4-6,8,14H,7H2,1-3H3,(H,15,16)
InChIKeyUMMSKUDBNCUMQV-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.39
Rot. Bonds6

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

4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid (PubChem CID 102695383) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
PubChem CID102695383
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C12H17NO6S/c1-8(7-14)13(2)20(17,18)11-5-4-9(12(15)16)6-10(11)19-3/h4-6,8,14H,7H2,1-3H3,(H,15,16)
InChIKeyUMMSKUDBNCUMQV-UHFFFAOYSA-N
XLogP0.39
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102694750
4-(dicyclopropylsulfamoyl)-3-methoxybenzoic acid
CID 136570730
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 115776375
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-(hydroxymethyl)-2-methoxy-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 102703965
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid (CID 102695383) is 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)N(C)C(C)CO.
What is the InChIKey of 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
The InChIKey is UMMSKUDBNCUMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8(7-14)13(2)20(17,18)11-5-4-9(12(15)16)6-10(11)19-3/h4-6,8,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid?
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid is sourced from PubChem (CID 102695383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).