N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C15H17F3N4O5S — CID 11704497

IUPACN-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O
InChIInChI=1S/C15H17F3N4O5S/c1-28(25,26)20-22-13(23)9-7-12(21-3-2-5-27-6-4-21)10(15(16,17)18)8-11(9)19-14(22)24/h7-8,20H,2-6H2,1H3,(H,19,24)
InChIKeyFRIOJOCEBGGROJ-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.44
Rot. Bonds3

About N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11704497) has the molecular formula C15H17F3N4O5S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11704497
Molecular FormulaC15H17F3N4O5S
Molecular Weight422.39 g/mol
Exact Mass422.09
IUPAC NameN-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O
InChIInChI=1S/C15H17F3N4O5S/c1-28(25,26)20-22-13(23)9-7-12(21-3-2-5-27-6-4-21)10(15(16,17)18)8-11(9)19-14(22)24/h7-8,20H,2-6H2,1H3,(H,19,24)
InChIKeyFRIOJOCEBGGROJ-UHFFFAOYSA-N
XLogP0.44
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11704497) is N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O.
What is the InChIKey of N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is FRIOJOCEBGGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O5S/c1-28(25,26)20-22-13(23)9-7-12(21-3-2-5-27-6-4-21)10(15(16,17)18)8-11(9)19-14(22)24/h7-8,20H,2-6H2,1H3,(H,19,24).
What are the key properties of N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 422.39 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,4-oxazepan-4-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11704497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).