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

C38H37F6IN8O9S2 — CID 90450060

IUPAC3-[(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
SMILESCNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.CNS(=O)(=O)c1ccc(OCC(F)(F)F)cc1Nc1ncnc2cc(OC)c(I)cc12
InChIInChI=1S/C20H21F3N4O5S.C18H16F3IN4O4S/c1-11(20(21,22)23)32-16-6-5-12(33(28,29)24-2)7-15(16)27-19-13-8-17(30-3)18(31-4)9-14(13)25-10-26-19;1-23-31(27,28)16-4-3-10(30-8-18(19,20)21)5-14(16)26-17-11-6-12(22)15(29-2)7-13(11)24-9-25-17/h5-11,24H,1-4H3,(H,25,26,27);3-7,9,23H,8H2,1-2H3,(H,24,25,26)
InChIKeyZKJYDNRELHNLJB-UHFFFAOYSA-N
MW1054.79 g/mol
LogP7.46
Rot. Bonds15

About 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

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 (PubChem CID 90450060) has the molecular formula C38H37F6IN8O9S2 and a molecular weight of 1054.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID90450060
Molecular FormulaC38H37F6IN8O9S2
Molecular Weight1054.79 g/mol
Exact Mass1054.11
IUPAC Name3-[(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
SMILESCNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.CNS(=O)(=O)c1ccc(OCC(F)(F)F)cc1Nc1ncnc2cc(OC)c(I)cc12
InChIInChI=1S/C20H21F3N4O5S.C18H16F3IN4O4S/c1-11(20(21,22)23)32-16-6-5-12(33(28,29)24-2)7-15(16)27-19-13-8-17(30-3)18(31-4)9-14(13)25-10-26-19;1-23-31(27,28)16-4-3-10(30-8-18(19,20)21)5-14(16)26-17-11-6-12(22)15(29-2)7-13(11)24-9-25-17/h5-11,24H,1-4H3,(H,25,26,27);3-7,9,23H,8H2,1-2H3,(H,24,25,26)
InChIKeyZKJYDNRELHNLJB-UHFFFAOYSA-N
XLogP7.46
TPSA214.11 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.79
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;dihydrochloride
CID 146050486
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
CID 158528380
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-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
N-[1,1,1-trifluoro-2-[(6-iodo-7-methoxyquinazolin-4-yl)amino]propan-2-yl]oxybenzenesulfonamide
CID 140593050
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.CNS(=O)(=O)c1ccc(OCC(F)(F)F)cc1Nc1ncnc2cc(OC)c(I)cc12.
What is the InChIKey of 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?
The InChIKey is ZKJYDNRELHNLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S.C18H16F3IN4O4S/c1-11(20(21,22)23)32-16-6-5-12(33(28,29)24-2)7-15(16)27-19-13-8-17(30-3)18(31-4)9-14(13)25-10-26-19;1-23-31(27,28)16-4-3-10(30-8-18(19,20)21)5-14(16)26-17-11-6-12(22)15(29-2)7-13(11)24-9-25-17/h5-11,24H,1-4H3,(H,25,26,27);3-7,9,23H,8H2,1-2H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 1054.79 g/mol, XLogP of 7.46, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90450060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).