2-amino-5-(4-methylsulfonylanilino)benzoic acid

C14H14N2O4S — CID 60989498

IUPAC2-amino-5-(4-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccc(Nc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H14N2O4S/c1-21(19,20)11-5-2-9(3-6-11)16-10-4-7-13(15)12(8-10)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyDAWFREMTSNLTEH-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.11
Rot. Bonds4

About 2-amino-5-(4-methylsulfonylanilino)benzoic acid

2-amino-5-(4-methylsulfonylanilino)benzoic acid (PubChem CID 60989498) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-amino-5-(4-methylsulfonylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-methylsulfonylanilino)benzoic acid
PubChem CID60989498
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-amino-5-(4-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccc(Nc2ccc(N)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H14N2O4S/c1-21(19,20)11-5-2-9(3-6-11)16-10-4-7-13(15)12(8-10)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
InChIKeyDAWFREMTSNLTEH-UHFFFAOYSA-N
XLogP2.11
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591
2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
2-amino-4-(4-bromoanilino)benzoic acid
CID 104500151
2-chloro-5-(4-sulfamoylanilino)benzoic acid
CID 60860550
4-amino-3-(4-methylsulfonylanilino)benzamide
CID 63355958
2-amino-5-(2,4,6-trimethylanilino)benzoic acid
CID 60988908
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
2-amino-5-(methanesulfonamido)benzamide
CID 59583438
2-amino-5-(4-bromoanilino)benzamide
CID 61306724

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methylsulfonylanilino)benzoic acid?
The IUPAC name of 2-amino-5-(4-methylsulfonylanilino)benzoic acid (CID 60989498) is 2-amino-5-(4-methylsulfonylanilino)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-methylsulfonylanilino)benzoic acid?
The canonical SMILES for 2-amino-5-(4-methylsulfonylanilino)benzoic acid is CS(=O)(=O)c1ccc(Nc2ccc(N)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-amino-5-(4-methylsulfonylanilino)benzoic acid?
The InChIKey is DAWFREMTSNLTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-21(19,20)11-5-2-9(3-6-11)16-10-4-7-13(15)12(8-10)14(17)18/h2-8,16H,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(4-methylsulfonylanilino)benzoic acid?
2-amino-5-(4-methylsulfonylanilino)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methylsulfonylanilino)benzoic acid is sourced from PubChem (CID 60989498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).