N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide

C20H20ClFN4O4S — CID 129240007

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C20H20ClFN4O4S/c1-3-29-7-8-30-19-11-17-14(10-18(19)26-31(27,28)4-2)20(24-12-23-17)25-13-5-6-16(22)15(21)9-13/h4-6,9-12,26H,2-3,7-8H2,1H3,(H,23,24,25)
InChIKeyNVUJXWFGVYLCPH-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.47
Rot. Bonds10

About N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide (PubChem CID 129240007) has the molecular formula C20H20ClFN4O4S and a molecular weight of 466.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide
PubChem CID129240007
Molecular FormulaC20H20ClFN4O4S
Molecular Weight466.92 g/mol
Exact Mass466.09
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C20H20ClFN4O4S/c1-3-29-7-8-30-19-11-17-14(10-18(19)26-31(27,28)4-2)20(24-12-23-17)25-13-5-6-16(22)15(21)9-13/h4-6,9-12,26H,2-3,7-8H2,1H3,(H,23,24,25)
InChIKeyNVUJXWFGVYLCPH-UHFFFAOYSA-N
XLogP4.47
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide (CID 129240007) is N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide?
The InChIKey is NVUJXWFGVYLCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4S/c1-3-29-7-8-30-19-11-17-14(10-18(19)26-31(27,28)4-2)20(24-12-23-17)25-13-5-6-16(22)15(21)9-13/h4-6,9-12,26H,2-3,7-8H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide has a molecular weight of 466.92 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]ethenesulfonamide is sourced from PubChem (CID 129240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).