3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal

C18H21N3O5S — CID 146251923

IUPAC3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)16-6-4-15(5-7-16)21-13-14(3-2-10-22)19-17(18(21)23)20-8-11-26-12-9-20/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeyJZMFMEZTMDNBDN-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.60
Rot. Bonds6

About 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal

3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal (PubChem CID 146251923) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
PubChem CID146251923
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
SMILESCS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)16-6-4-15(5-7-16)21-13-14(3-2-10-22)19-17(18(21)23)20-8-11-26-12-9-20/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeyJZMFMEZTMDNBDN-UHFFFAOYSA-N
XLogP0.60
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-Fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242973
2-[4-(difluoromethylsulfonyl)-N-methylanilino]-1-morpholin-4-ylethanone
CID 133425213
Ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242951
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242963
3-[4-(4-Methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146242986
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzenesulfonamide
CID 146243050
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243051
4-[4-[4-(Dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243085
5-(3-Hydroxypropyl)-1-(4-methylsulfonylphenyl)-3-morpholin-4-ylpyrazin-2-one
CID 146251918
Ethyl 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanoate
CID 146251932
Tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146251935
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
CID 146252071

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal (CID 146251923) is 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal is CS(=O)(=O)c1ccc(-n2cc(CCC=O)nc(N3CCOCC3)c2=O)cc1.
What is the InChIKey of 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal?
The InChIKey is JZMFMEZTMDNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-27(24,25)16-6-4-15(5-7-16)21-13-14(3-2-10-22)19-17(18(21)23)20-8-11-26-12-9-20/h4-7,10,13H,2-3,8-9,11-12H2,1H3.
What are the key properties of 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal?
3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal has a molecular weight of 391.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146251923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).