9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C16H24N2O2S — CID 120719778

IUPAC9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)c1cccc(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C16H24N2O2S/c1-12(2)13-4-3-5-16(10-13)21(19,20)18-14-6-7-15(18)11-17-9-8-14/h3-5,10,12,14-15,17H,6-9,11H2,1-2H3
InChIKeyDHGBUJPQJGXKPH-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.33
Rot. Bonds3

About 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719778) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719778
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)c1cccc(S(=O)(=O)N2C3CCNCC2CC3)c1
InChIInChI=1S/C16H24N2O2S/c1-12(2)13-4-3-5-16(10-13)21(19,20)18-14-6-7-15(18)11-17-9-8-14/h3-5,10,12,14-15,17H,6-9,11H2,1-2H3
InChIKeyDHGBUJPQJGXKPH-UHFFFAOYSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(2-chloro-3-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719229

Frequently Asked Questions

What is the IUPAC name of 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719778) is 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CC(C)c1cccc(S(=O)(=O)N2C3CCNCC2CC3)c1.
What is the InChIKey of 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DHGBUJPQJGXKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(2)13-4-3-5-16(10-13)21(19,20)18-14-6-7-15(18)11-17-9-8-14/h3-5,10,12,14-15,17H,6-9,11H2,1-2H3.
What are the key properties of 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 308.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).