3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide

C20H21F3N4O5S — CID 52935457

IUPAC3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIInChI=1S/C20H21F3N4O5S/c1-11(20(21,22)23)32-16-6-5-13(33(28,29)24-2)9-14(16)27-19-18-15(25-10-26-19)7-12(30-3)8-17(18)31-4/h5-11,24H,1-4H3,(H,25,26,27)
InChIKeyMATNUJFSCZJSJO-UHFFFAOYSA-N
MW486.47 g/mol
LogP3.63
Rot. Bonds8

About 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide

3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide (PubChem CID 52935457) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
PubChem CID52935457
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIInChI=1S/C20H21F3N4O5S/c1-11(20(21,22)23)32-16-6-5-13(33(28,29)24-2)9-14(16)27-19-18-15(25-10-26-19)7-12(30-3)8-17(18)31-4/h5-11,24H,1-4H3,(H,25,26,27)
InChIKeyMATNUJFSCZJSJO-UHFFFAOYSA-N
XLogP3.63
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
CID 158528380
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
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
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
CID 70648662
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
CID 67167189
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;dihydrochloride
CID 146050486
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-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67168835
2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The IUPAC name of 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide (CID 52935457) is 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide.
What is the SMILES notation for 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The canonical SMILES for 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1.
What is the InChIKey of 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The InChIKey is MATNUJFSCZJSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c1-11(20(21,22)23)32-16-6-5-13(33(28,29)24-2)9-14(16)27-19-18-15(25-10-26-19)7-12(30-3)8-17(18)31-4/h5-11,24H,1-4H3,(H,25,26,27).
What are the key properties of 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide has a molecular weight of 486.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide is sourced from PubChem (CID 52935457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).