2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C72H72Cl4N8O10S3 — CID 161253671

IUPAC2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.CC(C)(C)OC(=O)N1C2CCC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.Clc1ccc(C2CC3CCC2N3)cn1.O=S(=O)(C1=C(c2ccc(Cl)nc2)C2CCC1N2)c1ccccc1
InChIInChI=1S/C22H23ClN2O4S.C22H21ClN2O4S.C17H15ClN2O2S.C11H13ClN2/c2*1-22(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;18-15-9-6-11(10-19-15)16-13-7-8-14(20-13)17(16)23(21,22)12-4-2-1-3-5-12;12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h4-9,12-13,16-17H,10-11H2,1-3H3;4-13,16-17H,1-3H3;1-6,9-10,13-14,20H,7-8H2;1,4,6,8-10,14H,2-3,5H2
InChIKeyVBPOEEIHJZWGSL-UHFFFAOYSA-N
MW1447.43 g/mol
LogP14.58
Rot. Bonds10

About 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 161253671) has the molecular formula C72H72Cl4N8O10S3 and a molecular weight of 1447.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID161253671
Molecular FormulaC72H72Cl4N8O10S3
Molecular Weight1447.43 g/mol
Exact Mass1444.33
IUPAC Name2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.CC(C)(C)OC(=O)N1C2CCC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.Clc1ccc(C2CC3CCC2N3)cn1.O=S(=O)(C1=C(c2ccc(Cl)nc2)C2CCC1N2)c1ccccc1
InChIInChI=1S/C22H23ClN2O4S.C22H21ClN2O4S.C17H15ClN2O2S.C11H13ClN2/c2*1-22(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;18-15-9-6-11(10-19-15)16-13-7-8-14(20-13)17(16)23(21,22)12-4-2-1-3-5-12;12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h4-9,12-13,16-17H,10-11H2,1-3H3;4-13,16-17H,1-3H3;1-6,9-10,13-14,20H,7-8H2;1,4,6,8-10,14H,2-3,5H2
InChIKeyVBPOEEIHJZWGSL-UHFFFAOYSA-N
XLogP14.58
TPSA237.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.43
LogP ≤ 514.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

Tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159043040

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 161253671) is 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is CC(C)(C)OC(=O)N1C2C=CC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.CC(C)(C)OC(=O)N1C2CCC1C(S(=O)(=O)c1ccccc1)=C2c1ccc(Cl)nc1.Clc1ccc(C2CC3CCC2N3)cn1.O=S(=O)(C1=C(c2ccc(Cl)nc2)C2CCC1N2)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is VBPOEEIHJZWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S.C22H21ClN2O4S.C17H15ClN2O2S.C11H13ClN2/c2*1-22(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;18-15-9-6-11(10-19-15)16-13-7-8-14(20-13)17(16)23(21,22)12-4-2-1-3-5-12;12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h4-9,12-13,16-17H,10-11H2,1-3H3;4-13,16-17H,1-3H3;1-6,9-10,13-14,20H,7-8H2;1,4,6,8-10,14H,2-3,5H2.
What are the key properties of 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 1447.43 g/mol, XLogP of 14.58, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;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]hept-2-ene-7-carboxylate;2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 161253671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).