methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate

C22H21NO4S — CID 11047528

IUPACmethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
SMILESCOC(=O)/C=C1\CCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23
InChIInChI=1S/C22H21NO4S/c1-15-9-11-18(12-10-15)28(25,26)23-14-17-6-3-5-16(13-21(24)27-2)19-7-4-8-20(23)22(17)19/h4,7-14H,3,5-6H2,1-2H3/b16-13+
InChIKeyUFHYTRYOUWVZGM-DTQAZKPQSA-N
MW395.48 g/mol
LogP4.08
Rot. Bonds3

About methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate

methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate (PubChem CID 11047528) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
PubChem CID11047528
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namemethyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
SMILESCOC(=O)/C=C1\CCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23
InChIInChI=1S/C22H21NO4S/c1-15-9-11-18(12-10-15)28(25,26)23-14-17-6-3-5-16(13-21(24)27-2)19-7-4-8-20(23)22(17)19/h4,7-14H,3,5-6H2,1-2H3/b16-13+
InChIKeyUFHYTRYOUWVZGM-DTQAZKPQSA-N
XLogP4.08
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate with MolForge

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296
(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 135055700
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
1-(2-hydroxy-4-methylphenyl)sulfonyl-3,4-dihydrobenzo[cd]indol-5-one
CID 57110654
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate
CID 10529639
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
CID 56834609

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate (CID 11047528) is methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate is COC(=O)/C=C1\CCCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc1c23.
What is the InChIKey of methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate?
The InChIKey is UFHYTRYOUWVZGM-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-9-11-18(12-10-15)28(25,26)23-14-17-6-3-5-16(13-21(24)27-2)19-7-4-8-20(23)22(17)19/h4,7-14H,3,5-6H2,1-2H3/b16-13+.
What are the key properties of methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate?
methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate has a molecular weight of 395.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate is sourced from PubChem (CID 11047528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).