3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid

C13H19NO5S — CID 107316564

IUPAC3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCCCCO
InChIInChI=1S/C13H19NO5S/c1-10-5-6-11(13(16)17)9-12(10)20(18,19)14-7-3-2-4-8-15/h5-6,9,14-15H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyUOCVFOWXMUARGV-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.13
Rot. Bonds8

About 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid

3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid (PubChem CID 107316564) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
PubChem CID107316564
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCCCCO
InChIInChI=1S/C13H19NO5S/c1-10-5-6-11(13(16)17)9-12(10)20(18,19)14-7-3-2-4-8-15/h5-6,9,14-15H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyUOCVFOWXMUARGV-UHFFFAOYSA-N
XLogP1.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
5-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843500
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid (CID 107316564) is 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCCCCO.
What is the InChIKey of 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is UOCVFOWXMUARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-5-6-11(13(16)17)9-12(10)20(18,19)14-7-3-2-4-8-15/h5-6,9,14-15H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid?
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 107316564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).