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

C20H16ClFN2O4S — CID 46891327

IUPAC4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H16ClFN2O4S/c21-15-5-7-17(8-6-15)29(27,28)24(13-16-3-1-2-10-23-16)12-14-4-9-18(20(25)26)19(22)11-14/h1-11H,12-13H2,(H,25,26)
InChIKeyYGNMNPKCQSOTET-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.96
Rot. Bonds7

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

4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 46891327) has the molecular formula C20H16ClFN2O4S and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID46891327
Molecular FormulaC20H16ClFN2O4S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H16ClFN2O4S/c21-15-5-7-17(8-6-15)29(27,28)24(13-16-3-1-2-10-23-16)12-14-4-9-18(20(25)26)19(22)11-14/h1-11H,12-13H2,(H,25,26)
InChIKeyYGNMNPKCQSOTET-UHFFFAOYSA-N
XLogP3.96
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid (CID 46891327) is 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is YGNMNPKCQSOTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S/c21-15-5-7-17(8-6-15)29(27,28)24(13-16-3-1-2-10-23-16)12-14-4-9-18(20(25)26)19(22)11-14/h1-11H,12-13H2,(H,25,26).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid?
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 434.88 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 46891327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).