[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate

C21H16ClF2NO4S — CID 141068504

IUPAC[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate
SMILESO=C(OCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C21H16ClF2NO4S/c22-14-4-7-16(8-5-14)30(27,28)20(17-13-15(23)6-9-18(17)24)10-12-29-21(26)19-3-1-2-11-25-19/h1-9,11,13,20H,10,12H2
InChIKeyPGGKKSIZACPZJL-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.78
Rot. Bonds7

About [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate

[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate (PubChem CID 141068504) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate
PubChem CID141068504
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate
SMILESO=C(OCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C21H16ClF2NO4S/c22-14-4-7-16(8-5-14)30(27,28)20(17-13-15(23)6-9-18(17)24)10-12-29-21(26)19-3-1-2-11-25-19/h1-9,11,13,20H,10,12H2
InChIKeyPGGKKSIZACPZJL-UHFFFAOYSA-N
XLogP4.78
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyridine
CID 59750846
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
2-[(4-chlorophenyl)methylsulfonyl-(2,5-difluorophenyl)methyl]pyridine
CID 142980749
tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane
CID 59750802
tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
CID 59750723
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-6-[(E)-2-pyridin-2-ylethenyl]pyridine
CID 23114544

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate (CID 141068504) is [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate is O=C(OCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate?
The InChIKey is PGGKKSIZACPZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c22-14-4-7-16(8-5-14)30(27,28)20(17-13-15(23)6-9-18(17)24)10-12-29-21(26)19-3-1-2-11-25-19/h1-9,11,13,20H,10,12H2.
What are the key properties of [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate?
[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate has a molecular weight of 451.88 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate is sourced from PubChem (CID 141068504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).