[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate

C21H16ClF2NO5S — CID 23114594

IUPAC[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate
SMILESCOC(=O)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2NO5S/c1-29-21(26)30-12-13-2-9-20(31(27,28)17-6-3-15(22)4-7-17)25-19(13)11-14-10-16(23)5-8-18(14)24/h2-10H,11-12H2,1H3
InChIKeyJSYRKAVPUHUHJK-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.72
Rot. Bonds6

About [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate

[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate (PubChem CID 23114594) has the molecular formula C21H16ClF2NO5S and a molecular weight of 467.88 g/mol. Its IUPAC name is [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate
PubChem CID23114594
Molecular FormulaC21H16ClF2NO5S
Molecular Weight467.88 g/mol
Exact Mass467.04
IUPAC Name[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate
SMILESCOC(=O)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2NO5S/c1-29-21(26)30-12-13-2-9-20(31(27,28)17-6-3-15(22)4-7-17)25-19(13)11-14-10-16(23)5-8-18(14)24/h2-10H,11-12H2,1H3
InChIKeyJSYRKAVPUHUHJK-UHFFFAOYSA-N
XLogP4.72
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate?
The IUPAC name of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate (CID 23114594) is [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate.
What is the SMILES notation for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate?
The canonical SMILES for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate is COC(=O)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F.
What is the InChIKey of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate?
The InChIKey is JSYRKAVPUHUHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO5S/c1-29-21(26)30-12-13-2-9-20(31(27,28)17-6-3-15(22)4-7-17)25-19(13)11-14-10-16(23)5-8-18(14)24/h2-10H,11-12H2,1H3.
What are the key properties of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate?
[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate has a molecular weight of 467.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl methyl carbonate is sourced from PubChem (CID 23114594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).