1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

C17H14F4N2O3S — CID 137443825

IUPAC1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1N(c2ccc(C(F)(F)F)cc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4N2O3S/c18-13-4-8-15(9-5-13)27(25,26)23-11-1-10-22(16(23)24)14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2
InChIKeyGWYLJLKVVXHGKX-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.87
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 137443825) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID137443825
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1N(c2ccc(C(F)(F)F)cc2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4N2O3S/c18-13-4-8-15(9-5-13)27(25,26)23-11-1-10-22(16(23)24)14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2
InChIKeyGWYLJLKVVXHGKX-UHFFFAOYSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 137443825) is 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is O=C1N(c2ccc(C(F)(F)F)cc2)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is GWYLJLKVVXHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/c18-13-4-8-15(9-5-13)27(25,26)23-11-1-10-22(16(23)24)14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 402.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 137443825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).