N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide

C21H17FN4O2S — CID 3233306

IUPACN-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1
InChIInChI=1S/C21H17FN4O2S/c1-29(27,28)26-18-4-2-3-14(11-18)15-5-10-20-19(12-15)21(24-13-23-20)25-17-8-6-16(22)7-9-17/h2-13,26H,1H3,(H,23,24,25)
InChIKeyVSLIORFJEVBLSG-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.55
Rot. Bonds5

About N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide

N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 3233306) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID3233306
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1
InChIInChI=1S/C21H17FN4O2S/c1-29(27,28)26-18-4-2-3-14(11-18)15-5-10-20-19(12-15)21(24-13-23-20)25-17-8-6-16(22)7-9-17/h2-13,26H,1H3,(H,23,24,25)
InChIKeyVSLIORFJEVBLSG-UHFFFAOYSA-N
XLogP4.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide (CID 3233306) is N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1.
What is the InChIKey of N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is VSLIORFJEVBLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-29(27,28)26-18-4-2-3-14(11-18)15-5-10-20-19(12-15)21(24-13-23-20)25-17-8-6-16(22)7-9-17/h2-13,26H,1H3,(H,23,24,25).
What are the key properties of N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 408.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluoroanilino)quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).