ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid

C17H19F3N2O4S — CID 177315572

IUPACethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCC.CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H13F3N2O4S.C2H6/c1-19-25(23,24)11-6-7-13(12(8-11)14(21)22)20-10-4-2-9(3-5-10)15(16,17)18;1-2/h2-8,19-20H,1H3,(H,21,22);1-2H3
InChIKeyCQVYHGOMGASQFS-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.08
Rot. Bonds5

About ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid

ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 177315572) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Nameethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID177315572
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Nameethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCC.CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H13F3N2O4S.C2H6/c1-19-25(23,24)11-6-7-13(12(8-11)14(21)22)20-10-4-2-9(3-5-10)15(16,17)18;1-2/h2-8,19-20H,1H3,(H,21,22);1-2H3
InChIKeyCQVYHGOMGASQFS-UHFFFAOYSA-N
XLogP4.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 177315638
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 155342907
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
CID 143163093
3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-N-methyl-4-[4-(trifluoromethyl)anilino]benzenesulfonamide
CID 167308173
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
CID 45319790
2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
CID 155452887
2-(methylamino)-5-(phenylsulfamoyl)benzoic acid
CID 99988698
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316

Frequently Asked Questions

What is the IUPAC name of ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid (CID 177315572) is ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid is CC.CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1.
What is the InChIKey of ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is CQVYHGOMGASQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4S.C2H6/c1-19-25(23,24)11-6-7-13(12(8-11)14(21)22)20-10-4-2-9(3-5-10)15(16,17)18;1-2/h2-8,19-20H,1H3,(H,21,22);1-2H3.
What are the key properties of ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid?
ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 404.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 177315572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).