3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C19H19F3N4O5S — CID 67167190

IUPAC3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCOc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1
InChIInChI=1S/C19H19F3N4O5S/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyTVDYKNLIPYPPDE-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.85
Rot. Bonds8

About 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 67167190) has the molecular formula C19H19F3N4O5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID67167190
Molecular FormulaC19H19F3N4O5S
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC Name3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCOc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1
InChIInChI=1S/C19H19F3N4O5S/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyTVDYKNLIPYPPDE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 67167190) is 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is COc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1.
What is the InChIKey of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is TVDYKNLIPYPPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26).
What are the key properties of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 472.45 g/mol, XLogP of 2.85, 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]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 67167190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).