3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid

C24H23F3N2O4S — CID 66978844

IUPAC3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(CCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N2O4S/c1-17-14-19(23(30)31)9-10-20(17)16-29(13-5-8-18-6-3-2-4-7-18)34(32,33)21-11-12-22(28-15-21)24(25,26)27/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,30,31)
InChIKeyOWIFGIBCEJLFEO-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.93
Rot. Bonds9

About 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid

3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid (PubChem CID 66978844) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
PubChem CID66978844
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(CCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N2O4S/c1-17-14-19(23(30)31)9-10-20(17)16-29(13-5-8-18-6-3-2-4-7-18)34(32,33)21-11-12-22(28-15-21)24(25,26)27/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,30,31)
InChIKeyOWIFGIBCEJLFEO-UHFFFAOYSA-N
XLogP4.93
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid (CID 66978844) is 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid is Cc1cc(C(=O)O)ccc1CN(CCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
The InChIKey is OWIFGIBCEJLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-17-14-19(23(30)31)9-10-20(17)16-29(13-5-8-18-6-3-2-4-7-18)34(32,33)21-11-12-22(28-15-21)24(25,26)27/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,30,31).
What are the key properties of 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid?
3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid has a molecular weight of 492.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-phenylpropyl-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 66978844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).