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

C24H28F3N5O5S — CID 52932692

IUPACN-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIInChI=1S/C24H28F3N5O5S/c1-28-38(33,34)18-4-6-22(37-15-24(25,26)27)21(14-18)31-23-19-5-3-17(13-20(19)29-16-30-23)36-10-2-7-32-8-11-35-12-9-32/h3-6,13-14,16,28H,2,7-12,15H2,1H3,(H,29,30,31)
InChIKeyBCPFKHJCHDHGPM-UHFFFAOYSA-N
MW555.58 g/mol
LogP3.32
Rot. Bonds11

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

N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 52932692) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID52932692
Molecular FormulaC24H28F3N5O5S
Molecular Weight555.58 g/mol
Exact Mass555.18
IUPAC NameN-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIInChI=1S/C24H28F3N5O5S/c1-28-38(33,34)18-4-6-22(37-15-24(25,26)27)21(14-18)31-23-19-5-3-17(13-20(19)29-16-30-23)36-10-2-7-32-8-11-35-12-9-32/h3-6,13-14,16,28H,2,7-12,15H2,1H3,(H,29,30,31)
InChIKeyBCPFKHJCHDHGPM-UHFFFAOYSA-N
XLogP3.32
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 52932692) is N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1.
What is the InChIKey of N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is BCPFKHJCHDHGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-28-38(33,34)18-4-6-22(37-15-24(25,26)27)21(14-18)31-23-19-5-3-17(13-20(19)29-16-30-23)36-10-2-7-32-8-11-35-12-9-32/h3-6,13-14,16,28H,2,7-12,15H2,1H3,(H,29,30,31).
What are the key properties of N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 555.58 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 52932692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).