2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one

C34H28ClFN4O5S — CID 69398621

IUPAC2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one
SMILESO=C1C=COC1(CNCCS(=O)(=O)c1ccccc1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C34H28ClFN4O5S/c35-29-19-26(10-12-31(29)44-20-23-5-4-6-25(36)17-23)40-33-28-18-24(9-11-30(28)38-22-39-33)34(32(41)13-15-45-34)21-37-14-16-46(42,43)27-7-2-1-3-8-27/h1-13,15,17-19,22,37H,14,16,20-21H2,(H,38,39,40)
InChIKeyWKIJDFLCJGUAOD-UHFFFAOYSA-N
MW659.14 g/mol
LogP6.12
Rot. Bonds12

About 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one

2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one (PubChem CID 69398621) has the molecular formula C34H28ClFN4O5S and a molecular weight of 659.14 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one
PubChem CID69398621
Molecular FormulaC34H28ClFN4O5S
Molecular Weight659.14 g/mol
Exact Mass658.15
IUPAC Name2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one
SMILESO=C1C=COC1(CNCCS(=O)(=O)c1ccccc1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C34H28ClFN4O5S/c35-29-19-26(10-12-31(29)44-20-23-5-4-6-25(36)17-23)40-33-28-18-24(9-11-30(28)38-22-39-33)34(32(41)13-15-45-34)21-37-14-16-46(42,43)27-7-2-1-3-8-27/h1-13,15,17-19,22,37H,14,16,20-21H2,(H,38,39,40)
InChIKeyWKIJDFLCJGUAOD-UHFFFAOYSA-N
XLogP6.12
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 56.12
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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Related Compounds

6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 68876526
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
CID 22018128
6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
CID 68875655
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
CID 68874682
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
CID 68875217
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
CID 68873469
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
CID 22017728
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
CID 68874274
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one?
The IUPAC name of 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one (CID 69398621) is 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one?
The canonical SMILES for 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one is O=C1C=COC1(CNCCS(=O)(=O)c1ccccc1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one?
The InChIKey is WKIJDFLCJGUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN4O5S/c35-29-19-26(10-12-31(29)44-20-23-5-4-6-25(36)17-23)40-33-28-18-24(9-11-30(28)38-22-39-33)34(32(41)13-15-45-34)21-37-14-16-46(42,43)27-7-2-1-3-8-27/h1-13,15,17-19,22,37H,14,16,20-21H2,(H,38,39,40).
What are the key properties of 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one?
2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one has a molecular weight of 659.14 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)ethylamino]methyl]-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-3-one is sourced from PubChem (CID 69398621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).