ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate

C19H20ClNO4S — CID 101088761

IUPACethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@H]1CC[C@@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1Cl
InChIInChI=1S/C19H20ClNO4S/c1-2-25-19(22)17-15-13-9-8-12(14(15)10-21-17)18(16(13)20)26(23,24)11-6-4-3-5-7-11/h3-7,10,12-13,16,18,21H,2,8-9H2,1H3/t12-,13+,16+,18+/m0/s1
InChIKeyOIOOQQDLKMWUIB-TVFIUFHYSA-N
MW393.89 g/mol
LogP3.62
Rot. Bonds4

About ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate

ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate (PubChem CID 101088761) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate
PubChem CID101088761
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Nameethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@H]1CC[C@@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1Cl
InChIInChI=1S/C19H20ClNO4S/c1-2-25-19(22)17-15-13-9-8-12(14(15)10-21-17)18(16(13)20)26(23,24)11-6-4-3-5-7-11/h3-7,10,12-13,16,18,21H,2,8-9H2,1H3/t12-,13+,16+,18+/m0/s1
InChIKeyOIOOQQDLKMWUIB-TVFIUFHYSA-N
XLogP3.62
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate
CID 85213185
ethyl 4-azatricyclo[5.1.1.02,6]nona-2,5-diene-3-carboxylate
CID 155206448
ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
CID 100924879
9-O-tert-butyl 3-O-ethyl 4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,9-dicarboxylate
CID 102037936
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
CID 102168805
ethyl (1S,7S,9R,12R)-7-methoxy-12-phenyl-8,11,13-trioxa-4-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25193554
ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
CID 15639090
ethyl 3-formyl-4-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-1H-pyrrole-2-carboxylate
CID 25193759
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 10-phenyl-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5,7-tetraene-3-carboxylate
CID 177394810

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate?
The IUPAC name of ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate (CID 101088761) is ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate.
What is the SMILES notation for ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate?
The canonical SMILES for ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate is CCOC(=O)c1[nH]cc2c1[C@H]1CC[C@@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1Cl.
What is the InChIKey of ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate?
The InChIKey is OIOOQQDLKMWUIB-TVFIUFHYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-25-19(22)17-15-13-9-8-12(14(15)10-21-17)18(16(13)20)26(23,24)11-6-4-3-5-7-11/h3-7,10,12-13,16,18,21H,2,8-9H2,1H3/t12-,13+,16+,18+/m0/s1.
What are the key properties of ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate?
ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,7S,8R,9R)-8-(benzenesulfonyl)-9-chloro-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3-carboxylate is sourced from PubChem (CID 101088761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).