tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C18H23NO4S — CID 14936170

IUPACtert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=CC3CCC2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3
InChIKeyHCTQRUSNTKQCFO-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 14936170) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID14936170
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=CC3CCC2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3
InChIKeyHCTQRUSNTKQCFO-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Tert-butyl 2-bromo-3-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 69714216
Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 14936170) is tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is Cc1ccc(S(=O)(=O)C2=CC3CCC2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is HCTQRUSNTKQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-6,8-9,11,13,15H,7,10H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 14936170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).