methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate

C23H23ClFN3O5S — CID 176913347

IUPACmethyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCCS(=O)(=O)c1cnc(-c2ccc(OC)c(Cl)c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C23H23ClFN3O5S/c1-4-9-34(30,31)20-13-26-22(15-6-8-19(32-2)17(24)10-15)28-23(20)27-16-7-5-14(18(25)12-16)11-21(29)33-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,26,27,28)
InChIKeyCCYFBFAFOBYDGZ-UHFFFAOYSA-N
MW507.97 g/mol
LogP4.59
Rot. Bonds9

About methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate

methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate (PubChem CID 176913347) has the molecular formula C23H23ClFN3O5S and a molecular weight of 507.97 g/mol. Its IUPAC name is methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate
PubChem CID176913347
Molecular FormulaC23H23ClFN3O5S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Namemethyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCCS(=O)(=O)c1cnc(-c2ccc(OC)c(Cl)c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C23H23ClFN3O5S/c1-4-9-34(30,31)20-13-26-22(15-6-8-19(32-2)17(24)10-15)28-23(20)27-16-7-5-14(18(25)12-16)11-21(29)33-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,26,27,28)
InChIKeyCCYFBFAFOBYDGZ-UHFFFAOYSA-N
XLogP4.59
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate (CID 176913347) is methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate is CCCS(=O)(=O)c1cnc(-c2ccc(OC)c(Cl)c2)nc1Nc1ccc(CC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The InChIKey is CCYFBFAFOBYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O5S/c1-4-9-34(30,31)20-13-26-22(15-6-8-19(32-2)17(24)10-15)28-23(20)27-16-7-5-14(18(25)12-16)11-21(29)33-3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate has a molecular weight of 507.97 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(3-chloro-4-methoxyphenyl)-5-propylsulfonylpyrimidin-4-yl]amino]-2-fluorophenyl]acetate is sourced from PubChem (CID 176913347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).