3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C21H23F3N4O5S — CID 52932914

IUPAC3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIInChI=1S/C21H23F3N4O5S/c1-25-34(29,30)15-5-7-19(33-12-21(22,23)24)18(11-15)28-20-16-6-4-14(32-9-3-8-31-2)10-17(16)26-13-27-20/h4-7,10-11,13,25H,3,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyTUINBAPNAKPWHO-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.64
Rot. Bonds11

About 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 52932914) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID52932914
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIInChI=1S/C21H23F3N4O5S/c1-25-34(29,30)15-5-7-19(33-12-21(22,23)24)18(11-15)28-20-16-6-4-14(32-9-3-8-31-2)10-17(16)26-13-27-20/h4-7,10-11,13,25H,3,8-9,12H2,1-2H3,(H,26,27,28)
InChIKeyTUINBAPNAKPWHO-UHFFFAOYSA-N
XLogP3.64
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 52932914) is 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1.
What is the InChIKey of 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is TUINBAPNAKPWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-25-34(29,30)15-5-7-19(33-12-21(22,23)24)18(11-15)28-20-16-6-4-14(32-9-3-8-31-2)10-17(16)26-13-27-20/h4-7,10-11,13,25H,3,8-9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 500.50 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 52932914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).