N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C31H38FN3O6S — CID 58036777

IUPACN-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCc1ccc(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(OC)c1
InChIInChI=1S/C31H38FN3O6S/c1-7-20-8-15-26(27(16-20)39-5)41-28-18-23(36)17-24(40-28)13-14-25-29(19(2)3)33-31(35(4)42(6,37)38)34-30(25)21-9-11-22(32)12-10-21/h8-16,19,23-24,28,36H,7,17-18H2,1-6H3/b14-13+/t23-,24-,28?/m1/s1
InChIKeyWPYYIIRSORPEFF-GZUJUHIHSA-N
MW599.73 g/mol
LogP5.33
Rot. Bonds10

About N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 58036777) has the molecular formula C31H38FN3O6S and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID58036777
Molecular FormulaC31H38FN3O6S
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC NameN-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCc1ccc(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(OC)c1
InChIInChI=1S/C31H38FN3O6S/c1-7-20-8-15-26(27(16-20)39-5)41-28-18-23(36)17-24(40-28)13-14-25-29(19(2)3)33-31(35(4)42(6,37)38)34-30(25)21-9-11-22(32)12-10-21/h8-16,19,23-24,28,36H,7,17-18H2,1-6H3/b14-13+/t23-,24-,28?/m1/s1
InChIKeyWPYYIIRSORPEFF-GZUJUHIHSA-N
XLogP5.33
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 58036777) is N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CCc1ccc(OC2C[C@H](O)C[C@@H](/C=C/c3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)O2)c(OC)c1.
What is the InChIKey of N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is WPYYIIRSORPEFF-GZUJUHIHSA-N. The full InChI is InChI=1S/C31H38FN3O6S/c1-7-20-8-15-26(27(16-20)39-5)41-28-18-23(36)17-24(40-28)13-14-25-29(19(2)3)33-31(35(4)42(6,37)38)34-30(25)21-9-11-22(32)12-10-21/h8-16,19,23-24,28,36H,7,17-18H2,1-6H3/b14-13+/t23-,24-,28?/m1/s1.
What are the key properties of N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 599.73 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[(2S,4R)-6-(4-ethyl-2-methoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58036777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).