N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide

C20H17F3N4O5S2 — CID 58089435

IUPACN-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide
SMILESCOOSc1ccc(-c2nc(C(F)(F)F)nc(N)c2-c2ccc(NS(=O)(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C20H17F3N4O5S2/c1-11(28)34(29,30)27-14-7-3-12(4-8-14)16-17(25-19(20(21,22)23)26-18(16)24)13-5-9-15(10-6-13)33-32-31-2/h3-10,27H,1-2H3,(H2,24,25,26)
InChIKeyQGHQQLMVJHNHDN-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide

N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide (PubChem CID 58089435) has the molecular formula C20H17F3N4O5S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide
PubChem CID58089435
Molecular FormulaC20H17F3N4O5S2
Molecular Weight514.51 g/mol
Exact Mass514.06
IUPAC NameN-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide
SMILESCOOSc1ccc(-c2nc(C(F)(F)F)nc(N)c2-c2ccc(NS(=O)(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C20H17F3N4O5S2/c1-11(28)34(29,30)27-14-7-3-12(4-8-14)16-17(25-19(20(21,22)23)26-18(16)24)13-5-9-15(10-6-13)33-32-31-2/h3-10,27H,1-2H3,(H2,24,25,26)
InChIKeyQGHQQLMVJHNHDN-UHFFFAOYSA-N
XLogP4.28
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide?
The IUPAC name of N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide (CID 58089435) is N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide is COOSc1ccc(-c2nc(C(F)(F)F)nc(N)c2-c2ccc(NS(=O)(=O)C(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide?
The InChIKey is QGHQQLMVJHNHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S2/c1-11(28)34(29,30)27-14-7-3-12(4-8-14)16-17(25-19(20(21,22)23)26-18(16)24)13-5-9-15(10-6-13)33-32-31-2/h3-10,27H,1-2H3,(H2,24,25,26).
What are the key properties of N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide?
N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide has a molecular weight of 514.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide is sourced from PubChem (CID 58089435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).