sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide

C44H55F2N6NaO9S2 — CID 163202853

IUPACsodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide
SMILESCC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc([N-]S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[Na+]
InChIInChI=1S/C44H55F2N6O9S2.Na/c1-25(2)37-33(21-20-31-22-32(60-44(8,9)59-31)23-35(54)61-43(5,6)7)39(27-12-16-29(45)17-13-27)50-42(49-37)52(10)63(57,58)24-34(53)36-38(26(3)4)47-41(51-62(11,55)56)48-40(36)28-14-18-30(46)19-15-28;/h12-21,25-26,31-32,34,53H,22-24H2,1-11H3;/q-1;+1/b21-20+;/t31-,32-,34?;/m1./s1
InChIKeyNERNQDWJZBKYBW-BFNIFTNYSA-N
MW937.08 g/mol
LogP5.25
Rot. Bonds15

About sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide

sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide (PubChem CID 163202853) has the molecular formula C44H55F2N6NaO9S2 and a molecular weight of 937.08 g/mol. Its IUPAC name is sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide.

Molecular Properties

Compound Namesodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide
PubChem CID163202853
Molecular FormulaC44H55F2N6NaO9S2
Molecular Weight937.08 g/mol
Exact Mass936.33
IUPAC Namesodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide
SMILESCC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc([N-]S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[Na+]
InChIInChI=1S/C44H55F2N6O9S2.Na/c1-25(2)37-33(21-20-31-22-32(60-44(8,9)59-31)23-35(54)61-43(5,6)7)39(27-12-16-29(45)17-13-27)50-42(49-37)52(10)63(57,58)24-34(53)36-38(26(3)4)47-41(51-62(11,55)56)48-40(36)28-14-18-30(46)19-15-28;/h12-21,25-26,31-32,34,53H,22-24H2,1-11H3;/q-1;+1/b21-20+;/t31-,32-,34?;/m1./s1
InChIKeyNERNQDWJZBKYBW-BFNIFTNYSA-N
XLogP5.25
TPSA202.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.08
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide?
The IUPAC name of sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide (CID 163202853) is sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide.
What is the SMILES notation for sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide?
The canonical SMILES for sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide is CC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc([N-]S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[Na+].
What is the InChIKey of sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide?
The InChIKey is NERNQDWJZBKYBW-BFNIFTNYSA-N. The full InChI is InChI=1S/C44H55F2N6O9S2.Na/c1-25(2)37-33(21-20-31-22-32(60-44(8,9)59-31)23-35(54)61-43(5,6)7)39(27-12-16-29(45)17-13-27)50-42(49-37)52(10)63(57,58)24-34(53)36-38(26(3)4)47-41(51-62(11,55)56)48-40(36)28-14-18-30(46)19-15-28;/h12-21,25-26,31-32,34,53H,22-24H2,1-11H3;/q-1;+1/b21-20+;/t31-,32-,34?;/m1./s1.
What are the key properties of sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide?
sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide has a molecular weight of 937.08 g/mol, XLogP of 5.25, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-[2-[[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfamoyl]-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-methylsulfonylazanide is sourced from PubChem (CID 163202853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).