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

C23H22N4O2S — CID 3233006

IUPACN-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCc1cccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIInChI=1S/C23H22N4O2S/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-30(2,28)29/h3-13,15,27H,14H2,1-2H3,(H,24,25,26)
InChIKeyAKJMINLXQHAFPX-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.59
Rot. Bonds6

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

N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 3233006) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID3233006
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCc1cccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIInChI=1S/C23H22N4O2S/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-30(2,28)29/h3-13,15,27H,14H2,1-2H3,(H,24,25,26)
InChIKeyAKJMINLXQHAFPX-UHFFFAOYSA-N
XLogP4.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide (CID 3233006) is N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide is Cc1cccc(CNc2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1.
What is the InChIKey of N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is AKJMINLXQHAFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-30(2,28)29/h3-13,15,27H,14H2,1-2H3,(H,24,25,26).
What are the key properties of N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).