3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid

C11H17N3O4S — CID 114814174

IUPAC3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid
SMILESCC(C)CNS(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H17N3O4S/c1-7(2)6-13-19(17,18)14-10-4-3-8(11(15)16)5-9(10)12/h3-5,7,13-14H,6,12H2,1-2H3,(H,15,16)
InChIKeyKRIGPWDECWTJFH-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.87
Rot. Bonds6

About 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid

3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid (PubChem CID 114814174) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid
PubChem CID114814174
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid
SMILESCC(C)CNS(=O)(=O)Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H17N3O4S/c1-7(2)6-13-19(17,18)14-10-4-3-8(11(15)16)5-9(10)12/h3-5,7,13-14H,6,12H2,1-2H3,(H,15,16)
InChIKeyKRIGPWDECWTJFH-UHFFFAOYSA-N
XLogP0.87
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.87
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)phenol
CID 107697833
3-amino-4-(tert-butylsulfamoylamino)benzoic acid
CID 114804764
5-fluoro-2-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814357
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
5-(2-methylpropylsulfamoylamino)pyridine-3-carboxylic acid
CID 114814582
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
3-amino-4-(cyclohexylsulfonylamino)benzoic acid
CID 63117178
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid?
The IUPAC name of 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid (CID 114814174) is 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid is CC(C)CNS(=O)(=O)Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid?
The InChIKey is KRIGPWDECWTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7(2)6-13-19(17,18)14-10-4-3-8(11(15)16)5-9(10)12/h3-5,7,13-14H,6,12H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid?
3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylpropylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114814174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).