3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid

C12H18N2O5S — CID 104758551

IUPAC3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-12(2,19-3)7-14-20(17,18)10-5-4-8(11(15)16)6-9(10)13/h4-6,14H,7,13H2,1-3H3,(H,15,16)
InChIKeyAPRUWJMHJBBKOB-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.67
Rot. Bonds6

About 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid

3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid (PubChem CID 104758551) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
PubChem CID104758551
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-12(2,19-3)7-14-20(17,18)10-5-4-8(11(15)16)6-9(10)13/h4-6,14H,7,13H2,1-3H3,(H,15,16)
InChIKeyAPRUWJMHJBBKOB-UHFFFAOYSA-N
XLogP0.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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-[(2-methoxy-2-methylpropyl)sulfamoyl]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

3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
5-[(2-methoxy-2-methylpropyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 104655119
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
4-amino-N-(2-methoxy-2-methylpropyl)naphthalene-1-sulfonamide
CID 104762860
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-amino-4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 81457711
3-amino-N-(2-methoxy-2-methylpropyl)-2,5-dimethylbenzenesulfonamide
CID 104758528
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
3-amino-4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 81466367

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid (CID 104758551) is 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid is COC(C)(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid?
The InChIKey is APRUWJMHJBBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,19-3)7-14-20(17,18)10-5-4-8(11(15)16)6-9(10)13/h4-6,14H,7,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid?
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104758551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).