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

C23H28N2O5S2 — CID 1097136

IUPAC1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1
InChIInChI=1S/C23H28N2O5S2/c1-17-5-9-19(10-6-17)31(27,28)24-13-22(3)15-25(16-23(4,14-24)21(22)26)32(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChIKeyAIQIVNWLEQCYCY-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.59
Rot. Bonds4

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

1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1097136) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1097136
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1
InChIInChI=1S/C23H28N2O5S2/c1-17-5-9-19(10-6-17)31(27,28)24-13-22(3)15-25(16-23(4,14-24)21(22)26)32(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChIKeyAIQIVNWLEQCYCY-UHFFFAOYSA-N
XLogP2.59
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1097136) is 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one is Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3=O)cc1.
What is the InChIKey of 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is AIQIVNWLEQCYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-17-5-9-19(10-6-17)31(27,28)24-13-22(3)15-25(16-23(4,14-24)21(22)26)32(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3.
What are the key properties of 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 476.62 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,7-bis-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1097136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).