tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C22H21ClN2O4S — CID 23298265

IUPACtert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,3)29-21(26)25-16-10-11-17(25)20(19(16)14-9-12-18(23)24-13-14)30(27,28)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3
InChIKeyZPYKZJANJUOUQY-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 23298265) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID23298265
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Nametert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,3)29-21(26)25-16-10-11-17(25)20(19(16)14-9-12-18(23)24-13-14)30(27,28)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3
InChIKeyZPYKZJANJUOUQY-UHFFFAOYSA-N
XLogP4.48
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 23298265) is tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is ZPYKZJANJUOUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-22(2,3)29-21(26)25-16-10-11-17(25)20(19(16)14-9-12-18(23)24-13-14)30(27,28)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3.
What are the key properties of tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 23298265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).