3-amino-4-(tert-butylsulfamoylamino)benzoic acid

C11H17N3O4S — CID 114804764

IUPAC3-amino-4-(tert-butylsulfamoylamino)benzoic acid
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)14-19(17,18)13-9-5-4-7(10(15)16)6-8(9)12/h4-6,13-14H,12H2,1-3H3,(H,15,16)
InChIKeyQCJSBOIQJSZZJA-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.01
Rot. Bonds4

About 3-amino-4-(tert-butylsulfamoylamino)benzoic acid

3-amino-4-(tert-butylsulfamoylamino)benzoic acid (PubChem CID 114804764) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-4-(tert-butylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(tert-butylsulfamoylamino)benzoic acid
PubChem CID114804764
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-amino-4-(tert-butylsulfamoylamino)benzoic acid
SMILESCC(C)(C)NS(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)14-19(17,18)13-9-5-4-7(10(15)16)6-8(9)12/h4-6,13-14H,12H2,1-3H3,(H,15,16)
InChIKeyQCJSBOIQJSZZJA-UHFFFAOYSA-N
XLogP1.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814174
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
3-bromo-4-(tert-butylsulfamoylamino)benzenecarbothioamide
CID 107790171
3-amino-4-(cyclohexylsulfonylamino)benzoic acid
CID 63117178
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
3-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoic acid
CID 63117138
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
5-bromo-2-(tert-butylsulfamoylamino)benzonitrile
CID 114808012
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(tert-butylsulfamoylamino)benzoic acid?
The IUPAC name of 3-amino-4-(tert-butylsulfamoylamino)benzoic acid (CID 114804764) is 3-amino-4-(tert-butylsulfamoylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(tert-butylsulfamoylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(tert-butylsulfamoylamino)benzoic acid is CC(C)(C)NS(=O)(=O)Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(tert-butylsulfamoylamino)benzoic acid?
The InChIKey is QCJSBOIQJSZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)14-19(17,18)13-9-5-4-7(10(15)16)6-8(9)12/h4-6,13-14H,12H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-(tert-butylsulfamoylamino)benzoic acid?
3-amino-4-(tert-butylsulfamoylamino)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(tert-butylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114804764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).