2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one

C18H17F2N3O3S — CID 90235952

IUPAC2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
SMILESCC(N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C18H17F2N3O3S/c1-10(21)17-22-13-7-4-8-14(27(2,25)26)15(13)18(24)23(17)12-6-3-5-11(9-12)16(19)20/h3-10,16H,21H2,1-2H3
InChIKeyFLOMPPJMXGOESJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.75
Rot. Bonds4

About 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one

2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one (PubChem CID 90235952) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
PubChem CID90235952
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
SMILESCC(N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccc(C(F)F)c1
InChIInChI=1S/C18H17F2N3O3S/c1-10(21)17-22-13-7-4-8-14(27(2,25)26)15(13)18(24)23(17)12-6-3-5-11(9-12)16(19)20/h3-10,16H,21H2,1-2H3
InChIKeyFLOMPPJMXGOESJ-UHFFFAOYSA-N
XLogP2.75
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2,4-diamino-6-[1-[3-[3-(difluoromethyl)phenyl]-5-(methyl-methylidene-oxo-λ6-sulfanyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123504746
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90232633
[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
CID 118677826
N-[[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-(2-methylpropyl)methanesulfonamide
CID 90232693
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one (CID 90235952) is 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one is CC(N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cccc(C(F)F)c1.
What is the InChIKey of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one?
The InChIKey is FLOMPPJMXGOESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-10(21)17-22-13-7-4-8-14(27(2,25)26)15(13)18(24)23(17)12-6-3-5-11(9-12)16(19)20/h3-10,16H,21H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one?
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one has a molecular weight of 393.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one is sourced from PubChem (CID 90235952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).