4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid

C13H20N2O5S — CID 102931046

IUPAC4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESCCCCN(CCO)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-3-6-15(7-8-16)21(19,20)12-9-10(14)4-5-11(12)13(17)18/h4-5,9,16H,2-3,6-8,14H2,1H3,(H,17,18)
InChIKeyAXLGHMBWQAQEBI-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.75
Rot. Bonds8

About 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid

4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid (PubChem CID 102931046) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
PubChem CID102931046
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESCCCCN(CCO)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-2-3-6-15(7-8-16)21(19,20)12-9-10(14)4-5-11(12)13(17)18/h4-5,9,16H,2-3,6-8,14H2,1H3,(H,17,18)
InChIKeyAXLGHMBWQAQEBI-UHFFFAOYSA-N
XLogP0.75
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.75
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

4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
CID 102930997
5-amino-2-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140112
4-amino-2-[ethyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 102931496
5-amino-N-butyl-N-(2-hydroxyethyl)-1H-indole-3-sulfonamide
CID 64850898
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
4-amino-N,N-dibutyl-2-methylbenzenesulfonamide
CID 43258806
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
5-amino-N-ethyl-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 54879902

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid (CID 102931046) is 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid is CCCCN(CCO)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
The InChIKey is AXLGHMBWQAQEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-2-3-6-15(7-8-16)21(19,20)12-9-10(14)4-5-11(12)13(17)18/h4-5,9,16H,2-3,6-8,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid?
4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).