1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C25H32N2O5S2 — CID 1234730

IUPAC1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(CC)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O
InChIInChI=1S/C25H32N2O5S2/c1-5-24-15-26(33(29,30)21-11-7-19(3)8-12-21)17-25(6-2,23(24)28)18-27(16-24)34(31,32)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3
InChIKeyWODURAAQMWOJMW-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.37
Rot. Bonds6

About 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1234730) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1234730
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(CC)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O
InChIInChI=1S/C25H32N2O5S2/c1-5-24-15-26(33(29,30)21-11-7-19(3)8-12-21)17-25(6-2,23(24)28)18-27(16-24)34(31,32)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3
InChIKeyWODURAAQMWOJMW-UHFFFAOYSA-N
XLogP3.37
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1234730) is 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCC12CN(S(=O)(=O)c3ccc(C)cc3)CC(CC)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2=O.
What is the InChIKey of 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is WODURAAQMWOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-5-24-15-26(33(29,30)21-11-7-19(3)8-12-21)17-25(6-2,23(24)28)18-27(16-24)34(31,32)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3.
What are the key properties of 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 504.67 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1234730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).