(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H28N2O3S — CID 9421718

IUPAC(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3S/c26-23-21(18-7-3-1-4-8-18)11-12-22-19-13-17(15-25(22)23)14-24(16-19)29(27,28)20-9-5-2-6-10-20/h2,5-6,9-12,17-19H,1,3-4,7-8,13-16H2/t17-,19+/m0/s1
InChIKeyMHPLTNAMFZWEHK-PKOBYXMFSA-N
MW412.56 g/mol
LogP3.70
Rot. Bonds3

About (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9421718) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID9421718
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3S/c26-23-21(18-7-3-1-4-8-18)11-12-22-19-13-17(15-25(22)23)14-24(16-19)29(27,28)20-9-5-2-6-10-20/h2,5-6,9-12,17-19H,1,3-4,7-8,13-16H2/t17-,19+/m0/s1
InChIKeyMHPLTNAMFZWEHK-PKOBYXMFSA-N
XLogP3.70
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9421718) is (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MHPLTNAMFZWEHK-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23-21(18-7-3-1-4-8-18)11-12-22-19-13-17(15-25(22)23)14-24(16-19)29(27,28)20-9-5-2-6-10-20/h2,5-6,9-12,17-19H,1,3-4,7-8,13-16H2/t17-,19+/m0/s1.
What are the key properties of (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 412.56 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9421718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).