N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine

C22H24F3N3O6S — CID 158528380

IUPACN-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
SMILESCCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1
InChIInChI=1S/C22H24F3N3O6S/c1-6-35(29,30)13-7-8-16(34-12(2)22(23,24)25)14(9-13)28-21-18-15(26-11-27-21)10-17(31-3)19(32-4)20(18)33-5/h7-12H,6H2,1-5H3,(H,26,27,28)
InChIKeyLWGFJVCSKWHLIY-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.52
Rot. Bonds9

About N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine (PubChem CID 158528380) has the molecular formula C22H24F3N3O6S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
PubChem CID158528380
Molecular FormulaC22H24F3N3O6S
Molecular Weight515.51 g/mol
Exact Mass515.13
IUPAC NameN-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
SMILESCCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1
InChIInChI=1S/C22H24F3N3O6S/c1-6-35(29,30)13-7-8-16(34-12(2)22(23,24)25)14(9-13)28-21-18-15(26-11-27-21)10-17(31-3)19(32-4)20(18)33-5/h7-12H,6H2,1-5H3,(H,26,27,28)
InChIKeyLWGFJVCSKWHLIY-UHFFFAOYSA-N
XLogP4.52
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158640332
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide;2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 90450060
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
CID 158730802
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414261
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 161453363
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
CID 137369389
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
CID 158566706
2-N-(6,7-dimethoxyquinazolin-4-yl)-4-ethylsulfonyl-5-fluoro-1-N,1-N-dimethylbenzene-1,2-diamine;hydrochloride
CID 159721862

Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine?
The IUPAC name of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine (CID 158528380) is N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine?
The canonical SMILES for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine is CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1.
What is the InChIKey of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine?
The InChIKey is LWGFJVCSKWHLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O6S/c1-6-35(29,30)13-7-8-16(34-12(2)22(23,24)25)14(9-13)28-21-18-15(26-11-27-21)10-17(31-3)19(32-4)20(18)33-5/h7-12H,6H2,1-5H3,(H,26,27,28).
What are the key properties of N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine?
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine has a molecular weight of 515.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine is sourced from PubChem (CID 158528380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).