dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate

C26H29NO6S — CID 177412766

IUPACdimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate
SMILESC/C=C/[C@@H]1[C@@H]2CCC(C(=O)OC)(C(=O)OC)Cc3cccc(c32)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29NO6S/c1-5-7-21-20-14-15-26(24(28)32-3,25(29)33-4)16-18-8-6-9-22(23(18)20)27(21)34(30,31)19-12-10-17(2)11-13-19/h5-13,20-21H,14-16H2,1-4H3/b7-5+/t20-,21+/m0/s1
InChIKeyIXZKAYFZCVLLSV-HEMPXHLYSA-N
MW483.59 g/mol
LogP3.90
Rot. Bonds5

About dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate

dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate (PubChem CID 177412766) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate
PubChem CID177412766
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Namedimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate
SMILESC/C=C/[C@@H]1[C@@H]2CCC(C(=O)OC)(C(=O)OC)Cc3cccc(c32)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29NO6S/c1-5-7-21-20-14-15-26(24(28)32-3,25(29)33-4)16-18-8-6-9-22(23(18)20)27(21)34(30,31)19-12-10-17(2)11-13-19/h5-13,20-21H,14-16H2,1-4H3/b7-5+/t20-,21+/m0/s1
InChIKeyIXZKAYFZCVLLSV-HEMPXHLYSA-N
XLogP3.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
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CID 162401500
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
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methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
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CID 67437069
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548315

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate?
The IUPAC name of dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate (CID 177412766) is dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate is C/C=C/[C@@H]1[C@@H]2CCC(C(=O)OC)(C(=O)OC)Cc3cccc(c32)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate?
The InChIKey is IXZKAYFZCVLLSV-HEMPXHLYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-5-7-21-20-14-15-26(24(28)32-3,25(29)33-4)16-18-8-6-9-22(23(18)20)27(21)34(30,31)19-12-10-17(2)11-13-19/h5-13,20-21H,14-16H2,1-4H3/b7-5+/t20-,21+/m0/s1.
What are the key properties of dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate?
dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate is sourced from PubChem (CID 177412766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).