4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C17H20N2O4S — CID 5300960

IUPAC4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(=O)n2c3c(cc(S(=O)(=O)N4CCOCC4)cc13)CCC2
InChIInChI=1S/C17H20N2O4S/c1-12-9-16(20)19-4-2-3-13-10-14(11-15(12)17(13)19)24(21,22)18-5-7-23-8-6-18/h9-11H,2-8H2,1H3
InChIKeyCFMHJVJSBDAZDI-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.28
Rot. Bonds2

About 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 5300960) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID5300960
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(=O)n2c3c(cc(S(=O)(=O)N4CCOCC4)cc13)CCC2
InChIInChI=1S/C17H20N2O4S/c1-12-9-16(20)19-4-2-3-13-10-14(11-15(12)17(13)19)24(21,22)18-5-7-23-8-6-18/h9-11H,2-8H2,1H3
InChIKeyCFMHJVJSBDAZDI-UHFFFAOYSA-N
XLogP1.28
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,6,8-tris(morpholin-4-ylsulfonyl)dibenzofuran-2-yl]sulfonylmorpholine
CID 124779699
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
4-(2-methoxy-3,5-dimethylphenyl)sulfonylmorpholine
CID 110758314
N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301341
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(2-methyl-5-morpholin-4-ylsulfonylphenoxy)boronic acid
CID 142772199
4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)sulfonyl]morpholine
CID 19258973
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
N-tert-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519046
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 5300960) is 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1cc(=O)n2c3c(cc(S(=O)(=O)N4CCOCC4)cc13)CCC2.
What is the InChIKey of 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is CFMHJVJSBDAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-9-16(20)19-4-2-3-13-10-14(11-15(12)17(13)19)24(21,22)18-5-7-23-8-6-18/h9-11H,2-8H2,1H3.
What are the key properties of 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 348.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-morpholin-4-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 5300960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).