N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

C19H15F4N3O3S — CID 56764798

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H15F4N3O3S/c20-14-7-5-13(6-8-14)16-11-18(27)26(12-24-16)10-9-25-30(28,29)17-4-2-1-3-15(17)19(21,22)23/h1-8,11-12,25H,9-10H2
InChIKeyULSGOGVXOZARMT-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.05
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 56764798) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID56764798
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H15F4N3O3S/c20-14-7-5-13(6-8-14)16-11-18(27)26(12-24-16)10-9-25-30(28,29)17-4-2-1-3-15(17)19(21,22)23/h1-8,11-12,25H,9-10H2
InChIKeyULSGOGVXOZARMT-UHFFFAOYSA-N
XLogP3.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 56764798) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is O=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ULSGOGVXOZARMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c20-14-7-5-13(6-8-14)16-11-18(27)26(12-24-16)10-9-25-30(28,29)17-4-2-1-3-15(17)19(21,22)23/h1-8,11-12,25H,9-10H2.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 441.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 56764798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).