3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid

C13H19NO5S — CID 106120528

IUPAC3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCCCC(C)O
InChIInChI=1S/C13H19NO5S/c1-9(15)5-4-8-14-20(18,19)12-7-3-6-11(10(12)2)13(16)17/h3,6-7,9,14-15H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyLXGNALCROOPDKL-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.13
Rot. Bonds7

About 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid

3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid (PubChem CID 106120528) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
PubChem CID106120528
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCCCC(C)O
InChIInChI=1S/C13H19NO5S/c1-9(15)5-4-8-14-20(18,19)12-7-3-6-11(10(12)2)13(16)17/h3,6-7,9,14-15H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyLXGNALCROOPDKL-UHFFFAOYSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
2,3-dichloro-N-(4-hydroxypentyl)benzenesulfonamide
CID 107271143
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid (CID 106120528) is 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCCCC(C)O.
What is the InChIKey of 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is LXGNALCROOPDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(15)5-4-8-14-20(18,19)12-7-3-6-11(10(12)2)13(16)17/h3,6-7,9,14-15H,4-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid?
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 106120528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).