1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone

C36H52N2O6S2 — CID 159150609

IUPAC1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;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
InChIInChI=1S/C18H27NO3S.C18H25NO3S/c2*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/h5-8,13,15,20H,9-12H2,1-4H3;5-8,15H,9-12H2,1-4H3
InChIKeyKJFUYYNHGIYDAL-UHFFFAOYSA-N
MW672.95 g/mol
LogP6.81
Rot. Bonds6

About 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone

1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone (PubChem CID 159150609) has the molecular formula C36H52N2O6S2 and a molecular weight of 672.95 g/mol. Its IUPAC name is 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone
PubChem CID159150609
Molecular FormulaC36H52N2O6S2
Molecular Weight672.95 g/mol
Exact Mass672.33
IUPAC Name1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;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
InChIInChI=1S/C18H27NO3S.C18H25NO3S/c2*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/h5-8,13,15,20H,9-12H2,1-4H3;5-8,15H,9-12H2,1-4H3
InChIKeyKJFUYYNHGIYDAL-UHFFFAOYSA-N
XLogP6.81
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;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 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone (CID 159150609) is 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;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.
What is the InChIKey of 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone?
The InChIKey is KJFUYYNHGIYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S.C18H25NO3S/c2*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/h5-8,13,15,20H,9-12H2,1-4H3;5-8,15H,9-12H2,1-4H3.
What are the key properties of 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone?
1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone has a molecular weight of 672.95 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone is sourced from PubChem (CID 159150609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).