4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid

C11H11F3N2O4S — CID 106208573

IUPAC4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)10(3-4-10)16-21(19,20)8-5-6(15)1-2-7(8)9(17)18/h1-2,5,16H,3-4,15H2,(H,17,18)
InChIKeyNEZLKJPGKYXFBI-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.34
Rot. Bonds4

About 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid

4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid (PubChem CID 106208573) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
PubChem CID106208573
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)10(3-4-10)16-21(19,20)8-5-6(15)1-2-7(8)9(17)18/h1-2,5,16H,3-4,15H2,(H,17,18)
InChIKeyNEZLKJPGKYXFBI-UHFFFAOYSA-N
XLogP1.34
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[1-(hydroxymethyl)cyclopropyl]sulfamoyl]benzoic acid
CID 102931714
5-amino-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208576
2-bromo-5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid
CID 106209132
5-amino-3-bromo-2-fluoro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208595
5-amino-2-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106219376
6-amino-N-[1-(trifluoromethyl)cyclopropyl]-1H-indole-3-sulfonamide
CID 106208511
4-amino-2-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 102931325
4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725
4-amino-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]benzoic acid
CID 102930936
4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
CID 102930866
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106214821

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid (CID 106208573) is 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)NC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid?
The InChIKey is NEZLKJPGKYXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c12-11(13,14)10(3-4-10)16-21(19,20)8-5-6(15)1-2-7(8)9(17)18/h1-2,5,16H,3-4,15H2,(H,17,18).
What are the key properties of 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid?
4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid has a molecular weight of 324.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 106208573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).