3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C19H19F3N4O5S — CID 67168835

IUPAC3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCOc1cc(OC)cc2ncnc(NCc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c12
InChIInChI=1S/C19H19F3N4O5S/c1-3-30-16-8-12(29-2)7-14-17(16)18(26-10-25-14)24-9-11-6-13(32(23,27)28)4-5-15(11)31-19(20,21)22/h4-8,10H,3,9H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyMBUFOITXIZCOSK-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.20
Rot. Bonds8

About 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide

3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 67168835) has the molecular formula C19H19F3N4O5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID67168835
Molecular FormulaC19H19F3N4O5S
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC Name3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCOc1cc(OC)cc2ncnc(NCc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c12
InChIInChI=1S/C19H19F3N4O5S/c1-3-30-16-8-12(29-2)7-14-17(16)18(26-10-25-14)24-9-11-6-13(32(23,27)28)4-5-15(11)31-19(20,21)22/h4-8,10H,3,9H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyMBUFOITXIZCOSK-UHFFFAOYSA-N
XLogP3.20
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
CID 67167189
3-ethyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170999141
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
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
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340157
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 67168835) is 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide is CCOc1cc(OC)cc2ncnc(NCc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c12.
What is the InChIKey of 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MBUFOITXIZCOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S/c1-3-30-16-8-12(29-2)7-14-17(16)18(26-10-25-14)24-9-11-6-13(32(23,27)28)4-5-15(11)31-19(20,21)22/h4-8,10H,3,9H2,1-2H3,(H2,23,27,28)(H,24,25,26).
What are the key properties of 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 472.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 67168835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).