3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H19F3N4O4S — CID 177005062

IUPAC3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(C)cc23)c1
InChIInChI=1S/C19H19F3N4O4S/c1-11-6-13-14(8-17(11)29-3)24-10-25-18(13)26-15-7-12(31(27,28)23-2)4-5-16(15)30-9-19(20,21)22/h4-8,10,23H,9H2,1-3H3,(H,24,25,26)
InChIKeyYCUQEANSCNLSST-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.54
Rot. Bonds7

About 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 177005062) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID177005062
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(C)cc23)c1
InChIInChI=1S/C19H19F3N4O4S/c1-11-6-13-14(8-17(11)29-3)24-10-25-18(13)26-15-7-12(31(27,28)23-2)4-5-16(15)30-9-19(20,21)22/h4-8,10,23H,9H2,1-3H3,(H,24,25,26)
InChIKeyYCUQEANSCNLSST-UHFFFAOYSA-N
XLogP3.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;dihydrochloride
CID 146050486
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
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
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
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 52932687
6,7-dimethyl-N-[2-(trifluoromethyl)phenyl]quinazolin-4-amine;dihydrate
CID 159074222
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
CID 158528380

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 177005062) is 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(C)cc23)c1.
What is the InChIKey of 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is YCUQEANSCNLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-11-6-13-14(8-17(11)29-3)24-10-25-18(13)26-15-7-12(31(27,28)23-2)4-5-16(15)30-9-19(20,21)22/h4-8,10,23H,9H2,1-3H3,(H,24,25,26).
What are the key properties of 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 456.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 177005062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).