4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid

C13H18N2O5S — CID 102931784

IUPAC4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
SMILESC=C(C)COCCNS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,15H,1,5-6,8,14H2,2H3,(H,16,17)
InChIKeyQPPPYNGLAWOPQM-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.84
Rot. Bonds8

About 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid

4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid (PubChem CID 102931784) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
PubChem CID102931784
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid
SMILESC=C(C)COCCNS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,15H,1,5-6,8,14H2,2H3,(H,16,17)
InChIKeyQPPPYNGLAWOPQM-UHFFFAOYSA-N
XLogP0.84
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464982
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
4-amino-2-(3-sulfamoylpropylsulfamoyl)benzoic acid
CID 102931171
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
methyl 2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoate
CID 115755650
2-[2-[(4-amino-2-methylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233837
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid (CID 102931784) is 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid is C=C(C)COCCNS(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid?
The InChIKey is QPPPYNGLAWOPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(2)8-20-6-5-15-21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,15H,1,5-6,8,14H2,2H3,(H,16,17).
What are the key properties of 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid?
4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 102931784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).