5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H18F4N4O5S — CID 52935458

IUPAC5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2ncnc3cc(OC)cc(OC)c23)c(OCC(F)(F)F)cc1F
InChIInChI=1S/C19H18F4N4O5S/c1-24-33(28,29)16-7-12(14(6-11(16)20)32-8-19(21,22)23)27-18-17-13(25-9-26-18)4-10(30-2)5-15(17)31-3/h4-7,9,24H,8H2,1-3H3,(H,25,26,27)
InChIKeyNZWRDZOEFIJLTE-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.38
Rot. Bonds8

About 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 52935458) has the molecular formula C19H18F4N4O5S and a molecular weight of 490.44 g/mol. Its IUPAC name is 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID52935458
Molecular FormulaC19H18F4N4O5S
Molecular Weight490.44 g/mol
Exact Mass490.09
IUPAC Name5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(Nc2ncnc3cc(OC)cc(OC)c23)c(OCC(F)(F)F)cc1F
InChIInChI=1S/C19H18F4N4O5S/c1-24-33(28,29)16-7-12(14(6-11(16)20)32-8-19(21,22)23)27-18-17-13(25-9-26-18)4-10(30-2)5-15(17)31-3/h4-7,9,24H,8H2,1-3H3,(H,25,26,27)
InChIKeyNZWRDZOEFIJLTE-UHFFFAOYSA-N
XLogP3.38
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457
3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
CID 67167189
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158640332
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
2-N-(6,7-dimethoxyquinazolin-4-yl)-4-ethylsulfonyl-5-fluoro-1-N,1-N-dimethylbenzene-1,2-diamine;hydrochloride
CID 159721862
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831
4-[3-chloro-N-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)anilino]-2-methoxy-N-methylbenzenesulfonamide
CID 15605080
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
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 52935458) is 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1cc(Nc2ncnc3cc(OC)cc(OC)c23)c(OCC(F)(F)F)cc1F.
What is the InChIKey of 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is NZWRDZOEFIJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O5S/c1-24-33(28,29)16-7-12(14(6-11(16)20)32-8-19(21,22)23)27-18-17-13(25-9-26-18)4-10(30-2)5-15(17)31-3/h4-7,9,24H,8H2,1-3H3,(H,25,26,27).
What are the key properties of 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 490.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 52935458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).