N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide

C17H22F3N3O5S — CID 68756580

IUPACN-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)COC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)CF
InChIInChI=1S/C17H22F3N3O5S/c1-9(2)7-28-10(3)11-5-12-14(6-13(11)17(19,20)8-18)21-16(25)23(15(12)24)22-29(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,25)
InChIKeyJJNIDHWLBJFEFV-UHFFFAOYSA-N
MW437.44 g/mol
LogP1.99
Rot. Bonds8

About N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 68756580) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID68756580
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC NameN-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(C)COC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)CF
InChIInChI=1S/C17H22F3N3O5S/c1-9(2)7-28-10(3)11-5-12-14(6-13(11)17(19,20)8-18)21-16(25)23(15(12)24)22-29(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,25)
InChIKeyJJNIDHWLBJFEFV-UHFFFAOYSA-N
XLogP1.99
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 68756580) is N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide is CC(C)COC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)CF.
What is the InChIKey of N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is JJNIDHWLBJFEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O5S/c1-9(2)7-28-10(3)11-5-12-14(6-13(11)17(19,20)8-18)21-16(25)23(15(12)24)22-29(4,26)27/h5-6,9-10,22H,7-8H2,1-4H3,(H,21,25).
What are the key properties of N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(2-methylpropoxy)ethyl]-2,4-dioxo-7-(1,1,2-trifluoroethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 68756580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).