6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)

C112H166N6O17S6 — CID 157464242

IUPAC6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C20H31NO3S.C20H31NO2S.2C18H27NO3S.2C18H25NO3S/c1-6-20(5,22)15-7-9-17(10-8-15)25(23,24)21-14-19(4)12-16(21)11-18(2,3)13-19;1-6-15(2)16-7-9-18(10-8-16)24(22,23)21-14-20(5)12-17(21)11-19(3,4)13-20;4*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h7-10,16,22H,6,11-14H2,1-5H3;7-10,15,17H,6,11-14H2,1-5H3;2*5-8,13,15,20H,9-12H2,1-4H3;2*5-8,15H,9-12H2,1-4H3
InChIKeyBUHAGQZUOSZIDU-UHFFFAOYSA-N
MW2060.99 g/mol
LogP22.30
Rot. Bonds20

About 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)

6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) (PubChem CID 157464242) has the molecular formula C112H166N6O17S6 and a molecular weight of 2060.99 g/mol. Its IUPAC name is 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone).

Molecular Properties

Compound Name6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)
PubChem CID157464242
Molecular FormulaC112H166N6O17S6
Molecular Weight2060.99 g/mol
Exact Mass2059.06
IUPAC Name6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C20H31NO3S.C20H31NO2S.2C18H27NO3S.2C18H25NO3S/c1-6-20(5,22)15-7-9-17(10-8-15)25(23,24)21-14-19(4)12-16(21)11-18(2,3)13-19;1-6-15(2)16-7-9-18(10-8-16)24(22,23)21-14-20(5)12-17(21)11-19(3,4)13-20;4*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h7-10,16,22H,6,11-14H2,1-5H3;7-10,15,17H,6,11-14H2,1-5H3;2*5-8,13,15,20H,9-12H2,1-4H3;2*5-8,15H,9-12H2,1-4H3
InChIKeyBUHAGQZUOSZIDU-UHFFFAOYSA-N
XLogP22.30
TPSA319.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.99
LogP ≤ 522.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)?
The IUPAC name of 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) (CID 157464242) is 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone).
What is the SMILES notation for 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)?
The canonical SMILES for 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) is CC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CC(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)(O)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.CCC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)?
The InChIKey is BUHAGQZUOSZIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S.C20H31NO2S.2C18H27NO3S.2C18H25NO3S/c1-6-20(5,22)15-7-9-17(10-8-15)25(23,24)21-14-19(4)12-16(21)11-18(2,3)13-19;1-6-15(2)16-7-9-18(10-8-16)24(22,23)21-14-20(5)12-17(21)11-19(3,4)13-20;4*1-13(20)14-5-7-16(8-6-14)23(21,22)19-12-18(4)10-15(19)9-17(2,3)11-18/h7-10,16,22H,6,11-14H2,1-5H3;7-10,15,17H,6,11-14H2,1-5H3;2*5-8,13,15,20H,9-12H2,1-4H3;2*5-8,15H,9-12H2,1-4H3.
What are the key properties of 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone)?
6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) has a molecular weight of 2060.99 g/mol, XLogP of 22.30, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-ylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]butan-2-ol;bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);bis(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone) is sourced from PubChem (CID 157464242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).