4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid

C21H16FN3O4S — CID 46891329

IUPAC4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)c(F)c2)Cc2ccccn2)cc1
InChIInChI=1S/C21H16FN3O4S/c22-20-11-16(6-9-19(20)21(26)27)13-25(14-17-3-1-2-10-24-17)30(28,29)18-7-4-15(12-23)5-8-18/h1-11H,13-14H2,(H,26,27)
InChIKeyTWLRSAQVTSBRJJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.18
Rot. Bonds7

About 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid

4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 46891329) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID46891329
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)c(F)c2)Cc2ccccn2)cc1
InChIInChI=1S/C21H16FN3O4S/c22-20-11-16(6-9-19(20)21(26)27)13-25(14-17-3-1-2-10-24-17)30(28,29)18-7-4-15(12-23)5-8-18/h1-11H,13-14H2,(H,26,27)
InChIKeyTWLRSAQVTSBRJJ-UHFFFAOYSA-N
XLogP3.18
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (CID 46891329) is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)c(F)c2)Cc2ccccn2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is TWLRSAQVTSBRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-20-11-16(6-9-19(20)21(26)27)13-25(14-17-3-1-2-10-24-17)30(28,29)18-7-4-15(12-23)5-8-18/h1-11H,13-14H2,(H,26,27).
What are the key properties of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 425.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).