3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid

C11H16N2O5S — CID 81471129

IUPAC3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCC(O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O5S/c1-7(14)6-13(2)19(17,18)10-4-3-8(11(15)16)5-9(10)12/h3-5,7,14H,6,12H2,1-2H3,(H,15,16)
InChIKeyUJYRITSUTSYXNO-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.03
Rot. Bonds5

About 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid

3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 81471129) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
PubChem CID81471129
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCC(O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O5S/c1-7(14)6-13(2)19(17,18)10-4-3-8(11(15)16)5-9(10)12/h3-5,7,14H,6,12H2,1-2H3,(H,15,16)
InChIKeyUJYRITSUTSYXNO-UHFFFAOYSA-N
XLogP-0.03
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
2-amino-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 62333869
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
5-amino-2-ethyl-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333305
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102694750
2-fluoro-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 118740633
2,4-dibromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333139

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid (CID 81471129) is 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid is CC(O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is UJYRITSUTSYXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(14)6-13(2)19(17,18)10-4-3-8(11(15)16)5-9(10)12/h3-5,7,14H,6,12H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid?
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).