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

C30H36FN3O7S — CID 46928591

IUPACN-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(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/C30H36FN3O7S/c1-18(2)28-24(29(19-7-9-20(31)10-8-19)33-30(32-28)34(3)42(6,36)37)13-11-23-15-21(35)16-27(40-23)41-25-14-12-22(38-4)17-26(25)39-5/h7-14,17-18,21,23,27,35H,15-16H2,1-6H3/b13-11+/t21-,23-,27?/m1/s1
InChIKeyCQYSSVVEFOVLEM-PCMIMOEYSA-N
MW601.70 g/mol
LogP4.78
Rot. Bonds10

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

N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 46928591) has the molecular formula C30H36FN3O7S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-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-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID46928591
Molecular FormulaC30H36FN3O7S
Molecular Weight601.70 g/mol
Exact Mass601.23
IUPAC NameN-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(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/C30H36FN3O7S/c1-18(2)28-24(29(19-7-9-20(31)10-8-19)33-30(32-28)34(3)42(6,36)37)13-11-23-15-21(35)16-27(40-23)41-25-14-12-22(38-4)17-26(25)39-5/h7-14,17-18,21,23,27,35H,15-16H2,1-6H3/b13-11+/t21-,23-,27?/m1/s1
InChIKeyCQYSSVVEFOVLEM-PCMIMOEYSA-N
XLogP4.78
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-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-(2,4-dimethoxyphenoxy)-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-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 46928591) is N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-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-(2,4-dimethoxyphenoxy)-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-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is COc1ccc(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-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is CQYSSVVEFOVLEM-PCMIMOEYSA-N. The full InChI is InChI=1S/C30H36FN3O7S/c1-18(2)28-24(29(19-7-9-20(31)10-8-19)33-30(32-28)34(3)42(6,36)37)13-11-23-15-21(35)16-27(40-23)41-25-14-12-22(38-4)17-26(25)39-5/h7-14,17-18,21,23,27,35H,15-16H2,1-6H3/b13-11+/t21-,23-,27?/m1/s1.
What are the key properties of N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 601.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[(2S,4R)-6-(2,4-dimethoxyphenoxy)-4-hydroxyoxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46928591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).