5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid

C12H17NO5S — CID 83177838

IUPAC5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CCO)cc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8-3-4-10(7-11(8)12(15)16)19(17,18)13-9(2)5-6-14/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyFOGLOHQXINJRJH-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.74
Rot. Bonds6

About 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid

5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid (PubChem CID 83177838) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
PubChem CID83177838
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CCO)cc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8-3-4-10(7-11(8)12(15)16)19(17,18)13-9(2)5-6-14/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyFOGLOHQXINJRJH-UHFFFAOYSA-N
XLogP0.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid (CID 83177838) is 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NC(C)CCO)cc1C(=O)O.
What is the InChIKey of 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is FOGLOHQXINJRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-3-4-10(7-11(8)12(15)16)19(17,18)13-9(2)5-6-14/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid?
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 83177838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).