5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid

C14H21NO4S — CID 62199105

IUPAC5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCC(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO4S/c1-4-5-6-11(3)15-20(18,19)12-8-7-10(2)13(9-12)14(16)17/h7-9,11,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyMXSHSCPHYNCJBG-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.55
Rot. Bonds7

About 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid

5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid (PubChem CID 62199105) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
PubChem CID62199105
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCC(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C14H21NO4S/c1-4-5-6-11(3)15-20(18,19)12-8-7-10(2)13(9-12)14(16)17/h7-9,11,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyMXSHSCPHYNCJBG-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
CID 100820173
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451

Frequently Asked Questions

What is the IUPAC name of 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid (CID 62199105) is 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid is CCCCC(C)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is MXSHSCPHYNCJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-5-6-11(3)15-20(18,19)12-8-7-10(2)13(9-12)14(16)17/h7-9,11,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid?
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 62199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).