tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane

C102H155N9O10S5 — CID 123654369

About tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane

tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 123654369) has the molecular formula C102H155N9O10S5 and a molecular weight of 1827.75 g/mol. Its IUPAC name is tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
• PubChem CID: 123654369
• Molecular Formula: C102H155N9O10S5
• Molecular Weight: 1827.75 g/mol
• Exact Mass: 1826.05
• IUPAC Name: tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
• SMILES: C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CCCC1.C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CCCCC1.CC(C)(C)OC(=O)N1C2CCC1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.CC(C)(C)c1ccc(S(=O)(=O)N2CC3CCC(C2)N3C2CCCC2)cc1.CC(C)(C)c1ccc(S(=O)(=O)N2CC3CCC(C3)C2)cc1
• InChI: InChI=1S/C22H34N2OS.C21H32N2O4S.C21H32N2O2S.C21H32N2OS.C17H25NO2S/c1-22(2,3)17-10-12-21(13-11-17)26(4,25)24-16-19-14-20(24)15-23(19)18-8-6-5-7-9-18;1-20(2,3)15-7-11-18(12-8-15)28(25,26)22-13-16-9-10-17(14-22)23(16)19(24)27-21(4,5)6;1-21(2,3)16-8-12-20(13-9-16)26(24,25)22-14-18-10-11-19(15-22)23(18)17-6-4-5-7-17;1-21(2,3)16-9-11-20(12-10-16)25(4,24)23-15-18-13-19(23)14-22(18)17-7-5-6-8-17;1-17(2,3)15-6-8-16(9-7-15)21(19,20)18-11-13-4-5-14(10-13)12-18/h10-13,18-20H,4-9,14-16H2,1-3H3;7-8,11-12,16-17H,9-10,13-14H2,1-6H3;8-9,12-13,17-19H,4-7,10-11,14-15H2,1-3H3;9-12,17-19H,4-8,13-15H2,1-3H3;6-9,13-14H,4-5,10-12H2,1-3H3/t19-,20-,26?;;;18-,19-,25?;/m0..0./s1
• InChIKey: UDPSHHNLCBFDKS-YFJVQDSGSA-N
• XLogP: 18.67
• TPSA: 192.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.75
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?

The IUPAC name of tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane (CID 123654369) is tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane.

What is the SMILES notation for tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?

The canonical SMILES for tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane is C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CCCC1.C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CCCCC1.CC(C)(C)OC(=O)N1C2CCC1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.CC(C)(C)c1ccc(S(=O)(=O)N2CC3CCC(C2)N3C2CCCC2)cc1.CC(C)(C)c1ccc(S(=O)(=O)N2CC3CCC(C3)C2)cc1.

What is the InChIKey of tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?

The InChIKey is UDPSHHNLCBFDKS-YFJVQDSGSA-N. The full InChI is InChI=1S/C22H34N2OS.C21H32N2O4S.C21H32N2O2S.C21H32N2OS.C17H25NO2S/c1-22(2,3)17-10-12-21(13-11-17)26(4,25)24-16-19-14-20(24)15-23(19)18-8-6-5-7-9-18;1-20(2,3)15-7-11-18(12-8-15)28(25,26)22-13-16-9-10-17(14-22)23(16)19(24)27-21(4,5)6;1-21(2,3)16-8-12-20(13-9-16)26(24,25)22-14-18-10-11-19(15-22)23(18)17-6-4-5-7-17;1-21(2,3)16-9-11-20(12-10-16)25(4,24)23-15-18-13-19(23)14-22(18)17-7-5-6-8-17;1-17(2,3)15-6-8-16(9-7-15)21(19,20)18-11-13-4-5-14(10-13)12-18/h10-13,18-20H,4-9,14-16H2,1-3H3;7-8,11-12,16-17H,9-10,13-14H2,1-6H3;8-9,12-13,17-19H,4-7,10-11,14-15H2,1-3H3;9-12,17-19H,4-8,13-15H2,1-3H3;6-9,13-14H,4-5,10-12H2,1-3H3/t19-,20-,26?;;;18-,19-,25?;/m0..0./s1.

What are the key properties of tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?

tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 1827.75 g/mol, XLogP of 18.67, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 123654369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).