3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid

C12H18N2O4S — CID 63191426

IUPAC3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
SMILESCN(CCCS(C)(=O)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-14(6-3-7-19(2,17)18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16)
InChIKeyIHLSTRVCHPMZEW-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.84
Rot. Bonds6

About 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid

3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid (PubChem CID 63191426) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
PubChem CID63191426
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
SMILESCN(CCCS(C)(=O)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-14(6-3-7-19(2,17)18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16)
InChIKeyIHLSTRVCHPMZEW-UHFFFAOYSA-N
XLogP0.84
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
CID 63688590
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoic acid
CID 82898997
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
3-amino-4-[methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
CID 103003376
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid (CID 63191426) is 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid is CN(CCCS(C)(=O)=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid?
The InChIKey is IHLSTRVCHPMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(6-3-7-19(2,17)18)11-5-4-9(12(15)16)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid?
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid is sourced from PubChem (CID 63191426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).