3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid

C13H19NO5S — CID 104651414

IUPAC3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-14(8-3-2-4-9-15)20(18,19)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyAPISDOVIBRHXHF-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.17
Rot. Bonds8

About 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid

3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid (PubChem CID 104651414) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
PubChem CID104651414
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-14(8-3-2-4-9-15)20(18,19)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyAPISDOVIBRHXHF-UHFFFAOYSA-N
XLogP1.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
CID 61384560
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
N-(5-hydroxypentyl)-N-methylpyridine-3-sulfonamide
CID 107202982
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
CID 107203072
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid (CID 104651414) is 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid is CN(CCCCCO)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is APISDOVIBRHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(8-3-2-4-9-15)20(18,19)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid?
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104651414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).