ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H25NO4S — CID 166445343

IUPACethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN(C1C2C=CC(C2)C1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-12-21(26(23,24)17-10-6-14(3)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-5-2/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3
InChIKeyWDWCVOJYJMRMFD-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.93
Rot. Bonds7

About ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 166445343) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID166445343
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN(C1C2C=CC(C2)C1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-12-21(26(23,24)17-10-6-14(3)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-5-2/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3
InChIKeyWDWCVOJYJMRMFD-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 400934
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Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217720
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-7-yl)acetate
CID 177217733
Methyl 2-(1-tosyl-1-azaspiro[4.4]nonan-2-yl)acetate
CID 177217747
methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate
CID 11961880
methyl (5aS,7R,8R,8aR)-7-ethenyl-1-(4-methylphenyl)sulfonyl-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]azepine-8-carboxylate
CID 11961916
ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
CID 24749434
Tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate
CID 70677556

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 166445343) is ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCN(C1C2C=CC(C2)C1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WDWCVOJYJMRMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-12-21(26(23,24)17-10-6-14(3)7-11-17)19-16-9-8-15(13-16)18(19)20(22)25-5-2/h4,6-11,15-16,18-19H,1,5,12-13H2,2-3H3.
What are the key properties of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 166445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).