3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one

C22H26N4O4S — CID 170753584

IUPAC3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
SMILESC[C@H](Nc1ccccc1S(C)(=O)=O)c1cccc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C22H26N4O4S/c1-15(23-18-9-4-5-10-19(18)31(3,28)29)16-7-6-8-17-20(16)24-22(25(2)21(17)27)26-11-13-30-14-12-26/h4-10,15,23H,11-14H2,1-3H3/t15-/m0/s1
InChIKeyJXXAYTGXHAXIKG-HNNXBMFYSA-N
MW442.54 g/mol
LogP2.35
Rot. Bonds5

About 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one

3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one (PubChem CID 170753584) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
PubChem CID170753584
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
SMILESC[C@H](Nc1ccccc1S(C)(=O)=O)c1cccc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C22H26N4O4S/c1-15(23-18-9-4-5-10-19(18)31(3,28)29)16-7-6-8-17-20(16)24-22(25(2)21(17)27)26-11-13-30-14-12-26/h4-10,15,23H,11-14H2,1-3H3/t15-/m0/s1
InChIKeyJXXAYTGXHAXIKG-HNNXBMFYSA-N
XLogP2.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
CID 170753667
3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
CID 170753886
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
N-[(1R)-1-(2,7-dimethyl-3-morpholin-4-ylquinoxalin-5-yl)ethyl]-2-methylsulfonylaniline
CID 170752990
8-acetyl-3-methyl-2-morpholin-4-ylquinazolin-4-one
CID 170753477
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
2-[[(1R)-1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753181
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one (CID 170753584) is 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one is C[C@H](Nc1ccccc1S(C)(=O)=O)c1cccc2c(=O)n(C)c(N3CCOCC3)nc12.
What is the InChIKey of 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
The InChIKey is JXXAYTGXHAXIKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15(23-18-9-4-5-10-19(18)31(3,28)29)16-7-6-8-17-20(16)24-22(25(2)21(17)27)26-11-13-30-14-12-26/h4-10,15,23H,11-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one?
3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one has a molecular weight of 442.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 170753584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).