5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid

C13H19NO6S — CID 43499085

IUPAC5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NC(C)CO)cc1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-3-6-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-9(2)8-15/h4-5,7,9,14-15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyGGOQAHAHALIGRS-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.83
Rot. Bonds8

About 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid

5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid (PubChem CID 43499085) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
PubChem CID43499085
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NC(C)CO)cc1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-3-6-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-9(2)8-15/h4-5,7,9,14-15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyGGOQAHAHALIGRS-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
CID 113240417
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
2-(ethylamino)-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99988329
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid (CID 43499085) is 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid is CCCOc1ccc(S(=O)(=O)NC(C)CO)cc1C(=O)O.
What is the InChIKey of 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid?
The InChIKey is GGOQAHAHALIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-3-6-20-12-5-4-10(7-11(12)13(16)17)21(18,19)14-9(2)8-15/h4-5,7,9,14-15H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid?
5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid is sourced from PubChem (CID 43499085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).