N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide

C20H20ClF3N4O4S — CID 140593047

IUPACN-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide
SMILESCC(Nc1ncnc2cc(OCCCCl)ccc12)(ONS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O4S/c1-19(20(22,23)24,32-28-33(29,30)15-6-3-2-4-7-15)27-18-16-9-8-14(31-11-5-10-21)12-17(16)25-13-26-18/h2-4,6-9,12-13,28H,5,10-11H2,1H3,(H,25,26,27)
InChIKeyFBSWWLISTTZZGI-UHFFFAOYSA-N
MW504.92 g/mol
LogP4.24
Rot. Bonds10

About N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide

N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide (PubChem CID 140593047) has the molecular formula C20H20ClF3N4O4S and a molecular weight of 504.92 g/mol. Its IUPAC name is N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide
PubChem CID140593047
Molecular FormulaC20H20ClF3N4O4S
Molecular Weight504.92 g/mol
Exact Mass504.08
IUPAC NameN-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide
SMILESCC(Nc1ncnc2cc(OCCCCl)ccc12)(ONS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O4S/c1-19(20(22,23)24,32-28-33(29,30)15-6-3-2-4-7-15)27-18-16-9-8-14(31-11-5-10-21)12-17(16)25-13-26-18/h2-4,6-9,12-13,28H,5,10-11H2,1H3,(H,25,26,27)
InChIKeyFBSWWLISTTZZGI-UHFFFAOYSA-N
XLogP4.24
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide?
The IUPAC name of N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide (CID 140593047) is N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide?
The canonical SMILES for N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide is CC(Nc1ncnc2cc(OCCCCl)ccc12)(ONS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide?
The InChIKey is FBSWWLISTTZZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O4S/c1-19(20(22,23)24,32-28-33(29,30)15-6-3-2-4-7-15)27-18-16-9-8-14(31-11-5-10-21)12-17(16)25-13-26-18/h2-4,6-9,12-13,28H,5,10-11H2,1H3,(H,25,26,27).
What are the key properties of N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide?
N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide has a molecular weight of 504.92 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1,1,1-trifluoropropan-2-yl]oxybenzenesulfonamide is sourced from PubChem (CID 140593047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).