4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

C20H15F3N2O4S — CID 66601095

IUPAC4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)16-8-11-18(24-12-16)25(13-14-4-2-1-3-5-14)30(28,29)17-9-6-15(7-10-17)19(26)27/h1-12H,13H2,(H,26,27)
InChIKeyXHYVYDXJVUCFLR-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.19
Rot. Bonds6

About 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 66601095) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID66601095
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Name4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H15F3N2O4S/c21-20(22,23)16-8-11-18(24-12-16)25(13-14-4-2-1-3-5-14)30(28,29)17-9-6-15(7-10-17)19(26)27/h1-12H,13H2,(H,26,27)
InChIKeyXHYVYDXJVUCFLR-UHFFFAOYSA-N
XLogP4.19
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 66601095) is 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is XHYVYDXJVUCFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c21-20(22,23)16-8-11-18(24-12-16)25(13-14-4-2-1-3-5-14)30(28,29)17-9-6-15(7-10-17)19(26)27/h1-12H,13H2,(H,26,27).
What are the key properties of 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 436.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66601095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).