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N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

C22H19FN4O4S — CID 86766663

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(-c2ccc3ncnc(Nc4cc(NS(C)(=O)=O)ccc4F)c3c2)ccc1O
InChIInChI=1S/C22H19FN4O4S/c1-31-21-10-14(4-8-20(21)28)13-3-7-18-16(9-13)22(25-12-24-18)26-19-11-15(5-6-17(19)23)27-32(2,29)30/h3-12,27-28H,1-2H3,(H,24,25,26)
InChIKeyHENFWIGBMZNXMI-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.27
Rot. Bonds6

About N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 86766663) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID86766663
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(-c2ccc3ncnc(Nc4cc(NS(C)(=O)=O)ccc4F)c3c2)ccc1O
InChIInChI=1S/C22H19FN4O4S/c1-31-21-10-14(4-8-20(21)28)13-3-7-18-16(9-13)22(25-12-24-18)26-19-11-15(5-6-17(19)23)27-32(2,29)30/h3-12,27-28H,1-2H3,(H,24,25,26)
InChIKeyHENFWIGBMZNXMI-UHFFFAOYSA-N
XLogP4.27
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (CID 86766663) is N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(-c2ccc3ncnc(Nc4cc(NS(C)(=O)=O)ccc4F)c3c2)ccc1O.
What is the InChIKey of N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is HENFWIGBMZNXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-31-21-10-14(4-8-20(21)28)13-3-7-18-16(9-13)22(25-12-24-18)26-19-11-15(5-6-17(19)23)27-32(2,29)30/h3-12,27-28H,1-2H3,(H,24,25,26).
What are the key properties of N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 454.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 86766663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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