3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid

C12H18N2O5S — CID 81471128

IUPAC3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
SMILESCCOCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-19-7-8(2)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8,14H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyZPNOZSLXLSWIAX-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.67
Rot. Bonds7

About 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid

3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid (PubChem CID 81471128) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
PubChem CID81471128
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
SMILESCCOCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-19-7-8(2)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8,14H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyZPNOZSLXLSWIAX-UHFFFAOYSA-N
XLogP0.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-amino-4-(4-methylpentan-2-ylsulfamoyl)benzamide
CID 81470893
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 47957316
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
4-amino-3-chloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 113288423
5-bromo-4-(1-ethoxypropan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 62829182
2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281112
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid (CID 81471128) is 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid is CCOCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid?
The InChIKey is ZPNOZSLXLSWIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-19-7-8(2)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8,14H,3,7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid?
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 81471128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).