3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C21H16F3NO4S — CID 2357158

IUPAC3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3NO4S/c22-21(23,24)17-9-5-10-18(13-17)25(14-15-6-2-1-3-7-15)30(28,29)19-11-4-8-16(12-19)20(26)27/h1-13H,14H2,(H,26,27)
InChIKeyQVDGWOUKLZUMRM-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.80
Rot. Bonds6

About 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 2357158) has the molecular formula C21H16F3NO4S and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID2357158
Molecular FormulaC21H16F3NO4S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3NO4S/c22-21(23,24)17-9-5-10-18(13-17)25(14-15-6-2-1-3-7-15)30(28,29)19-11-4-8-16(12-19)20(26)27/h1-13H,14H2,(H,26,27)
InChIKeyQVDGWOUKLZUMRM-UHFFFAOYSA-N
XLogP4.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
5-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 2389220
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
3-(3-o-Tolylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1069255
3-[3-(2,3-Dihydro-indole-1-sulfonyl)-benzoylamino]-benzoic acid
CID 1238746

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 2357158) is 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is QVDGWOUKLZUMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4S/c22-21(23,24)17-9-5-10-18(13-17)25(14-15-6-2-1-3-7-15)30(28,29)19-11-4-8-16(12-19)20(26)27/h1-13H,14H2,(H,26,27).
What are the key properties of 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 435.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 2357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).