[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate

C14H11Cl2FN2O5S — CID 67420061

IUPAC[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1nc(-c2ccc(Cl)c(S(C)(=O)=O)c2F)cc(N)c1Cl
InChIInChI=1S/C14H11Cl2FN2O5S/c1-23-14(20)24-13-10(16)8(18)5-9(19-13)6-3-4-7(15)12(11(6)17)25(2,21)22/h3-5H,1-2H3,(H2,18,19)
InChIKeyZJMHEFQIMLPRSI-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.33
Rot. Bonds3

About [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate

[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate (PubChem CID 67420061) has the molecular formula C14H11Cl2FN2O5S and a molecular weight of 409.22 g/mol. Its IUPAC name is [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate.

Molecular Properties

Compound Name[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate
PubChem CID67420061
Molecular FormulaC14H11Cl2FN2O5S
Molecular Weight409.22 g/mol
Exact Mass407.97
IUPAC Name[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1nc(-c2ccc(Cl)c(S(C)(=O)=O)c2F)cc(N)c1Cl
InChIInChI=1S/C14H11Cl2FN2O5S/c1-23-14(20)24-13-10(16)8(18)5-9(19-13)6-3-4-7(15)12(11(6)17)25(2,21)22/h3-5H,1-2H3,(H2,18,19)
InChIKeyZJMHEFQIMLPRSI-UHFFFAOYSA-N
XLogP3.33
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate?
The IUPAC name of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate (CID 67420061) is [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate.
What is the SMILES notation for [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate?
The canonical SMILES for [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate is COC(=O)Oc1nc(-c2ccc(Cl)c(S(C)(=O)=O)c2F)cc(N)c1Cl.
What is the InChIKey of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate?
The InChIKey is ZJMHEFQIMLPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O5S/c1-23-14(20)24-13-10(16)8(18)5-9(19-13)6-3-4-7(15)12(11(6)17)25(2,21)22/h3-5H,1-2H3,(H2,18,19).
What are the key properties of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate?
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate has a molecular weight of 409.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylsulfonylphenyl)-2-pyridinyl] methyl carbonate is sourced from PubChem (CID 67420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).