(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

C31H33NO5S — CID 23996401

IUPAC(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OC(C(=O)c3ccccc3)c3ccccc3)c2)C1
InChIInChI=1S/C31H33NO5S/c1-30(2)18-25-19-31(3,20-30)21-32(25)38(35,36)26-16-10-15-24(17-26)29(34)37-28(23-13-8-5-9-14-23)27(33)22-11-6-4-7-12-22/h4-17,25,28H,18-21H2,1-3H3
InChIKeyRZCFESBLLONSCC-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.06
Rot. Bonds7

About (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (PubChem CID 23996401) has the molecular formula C31H33NO5S and a molecular weight of 531.67 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
PubChem CID23996401
Molecular FormulaC31H33NO5S
Molecular Weight531.67 g/mol
Exact Mass531.21
IUPAC Name(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OC(C(=O)c3ccccc3)c3ccccc3)c2)C1
InChIInChI=1S/C31H33NO5S/c1-30(2)18-25-19-31(3,20-30)21-32(25)38(35,36)26-16-10-15-24(17-26)29(34)37-28(23-13-8-5-9-14-23)27(33)22-11-6-4-7-12-22/h4-17,25,28H,18-21H2,1-3H3
InChIKeyRZCFESBLLONSCC-UHFFFAOYSA-N
XLogP6.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (CID 23996401) is (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OC(C(=O)c3ccccc3)c3ccccc3)c2)C1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?
The InChIKey is RZCFESBLLONSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5S/c1-30(2)18-25-19-31(3,20-30)21-32(25)38(35,36)26-16-10-15-24(17-26)29(34)37-28(23-13-8-5-9-14-23)27(33)22-11-6-4-7-12-22/h4-17,25,28H,18-21H2,1-3H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?
(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate has a molecular weight of 531.67 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is sourced from PubChem (CID 23996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).