5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid

C15H13F3N2O4S — CID 22465630

IUPAC5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid
SMILESCN(C)c1ccc(NS(=O)(=O)c2cc(C(=O)O)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H13F3N2O4S/c1-20(2)9-5-3-8(4-6-9)19-25(23,24)11-7-10(15(21)22)12(16)14(18)13(11)17/h3-7,19H,1-2H3,(H,21,22)
InChIKeyRJQNZBKNPDZAAQ-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.67
Rot. Bonds5

About 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid

5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid (PubChem CID 22465630) has the molecular formula C15H13F3N2O4S and a molecular weight of 374.34 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid
PubChem CID22465630
Molecular FormulaC15H13F3N2O4S
Molecular Weight374.34 g/mol
Exact Mass374.05
IUPAC Name5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid
SMILESCN(C)c1ccc(NS(=O)(=O)c2cc(C(=O)O)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H13F3N2O4S/c1-20(2)9-5-3-8(4-6-9)19-25(23,24)11-7-10(15(21)22)12(16)14(18)13(11)17/h3-7,19H,1-2H3,(H,21,22)
InChIKeyRJQNZBKNPDZAAQ-UHFFFAOYSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
CID 116528159
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
N-[4-(dimethylamino)phenyl]-2,3-dihydroxybenzenesulfonamide
CID 143109369
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
CID 82536536
N-[4-(dimethylamino)phenyl]-2-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 70331395
3-[[4-(dimethylamino)phenyl]sulfamoyl]-N-propan-2-ylbenzamide
CID 109062218
3-amino-N-[4-(dimethylamino)phenyl]-5-fluorobenzenesulfonamide
CID 63322274
2-amino-5-chloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 60986470
ethyl 5-[(3,4-dimethoxyphenyl)sulfamoyl]-2,3,4-trifluorobenzoate
CID 139894037
3-[(4-fluoro-3-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 62811245
2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 78809657
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid (CID 22465630) is 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid is CN(C)c1ccc(NS(=O)(=O)c2cc(C(=O)O)c(F)c(F)c2F)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid?
The InChIKey is RJQNZBKNPDZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4S/c1-20(2)9-5-3-8(4-6-9)19-25(23,24)11-7-10(15(21)22)12(16)14(18)13(11)17/h3-7,19H,1-2H3,(H,21,22).
What are the key properties of 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid?
5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid has a molecular weight of 374.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]sulfamoyl]-2,3,4-trifluorobenzoic acid is sourced from PubChem (CID 22465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).