2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one

C17H15F2N3O3S — CID 90235143

IUPAC2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H15F2N3O3S/c1-9(20)16-21-13-4-3-5-14(26(2,24)25)15(13)17(23)22(16)12-7-10(18)6-11(19)8-12/h3-9H,20H2,1-2H3/t9-/m0/s1
InChIKeyZYSQXDPMGXICPN-VIFPVBQESA-N
MW379.39 g/mol
LogP2.09
Rot. Bonds3

About 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one (PubChem CID 90235143) has the molecular formula C17H15F2N3O3S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
PubChem CID90235143
Molecular FormulaC17H15F2N3O3S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H15F2N3O3S/c1-9(20)16-21-13-4-3-5-14(26(2,24)25)15(13)17(23)22(16)12-7-10(18)6-11(19)8-12/h3-9H,20H2,1-2H3/t9-/m0/s1
InChIKeyZYSQXDPMGXICPN-VIFPVBQESA-N
XLogP2.09
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
CID 90235952
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
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
CID 118677826
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one (CID 90235143) is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one is C[C@H](N)c1nc2cccc(S(C)(=O)=O)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one?
The InChIKey is ZYSQXDPMGXICPN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F2N3O3S/c1-9(20)16-21-13-4-3-5-14(26(2,24)25)15(13)17(23)22(16)12-7-10(18)6-11(19)8-12/h3-9H,20H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one has a molecular weight of 379.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one is sourced from PubChem (CID 90235143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).