[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

C18H24N2O5S — CID 53164908

IUPAC[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CC3CN(C(=O)C4CCCO4)CC(C2)O3)c1
InChIInChI=1S/C18H24N2O5S/c1-13-4-2-5-16(8-13)26(22,23)20-11-14-9-19(10-15(12-20)25-14)18(21)17-6-3-7-24-17/h2,4-5,8,14-15,17H,3,6-7,9-12H2,1H3
InChIKeyHDHUIAOBEYOASV-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.77
Rot. Bonds3

About [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone

[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (PubChem CID 53164908) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
PubChem CID53164908
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CC3CN(C(=O)C4CCCO4)CC(C2)O3)c1
InChIInChI=1S/C18H24N2O5S/c1-13-4-2-5-16(8-13)26(22,23)20-11-14-9-19(10-15(12-20)25-14)18(21)17-6-3-7-24-17/h2,4-5,8,14-15,17H,3,6-7,9-12H2,1H3
InChIKeyHDHUIAOBEYOASV-UHFFFAOYSA-N
XLogP0.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone (CID 53164908) is [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is Cc1cccc(S(=O)(=O)N2CC3CN(C(=O)C4CCCO4)CC(C2)O3)c1.
What is the InChIKey of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
The InChIKey is HDHUIAOBEYOASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-4-2-5-16(8-13)26(22,23)20-11-14-9-19(10-15(12-20)25-14)18(21)17-6-3-7-24-17/h2,4-5,8,14-15,17H,3,6-7,9-12H2,1H3.
What are the key properties of [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone?
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone has a molecular weight of 380.47 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 53164908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).