9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H18Cl2N2O2S — CID 120719225

IUPAC9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-9-13(15)6-12(7-14(9)16)21(19,20)18-10-2-3-11(18)8-17-5-4-10/h6-7,10-11,17H,2-5,8H2,1H3
InChIKeyXWPPILGXDRJHOV-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.82
Rot. Bonds2

About 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719225) has the molecular formula C14H18Cl2N2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719225
Molecular FormulaC14H18Cl2N2O2S
Molecular Weight349.28 g/mol
Exact Mass348.05
IUPAC Name9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-9-13(15)6-12(7-14(9)16)21(19,20)18-10-2-3-11(18)8-17-5-4-10/h6-7,10-11,17H,2-5,8H2,1H3
InChIKeyXWPPILGXDRJHOV-UHFFFAOYSA-N
XLogP2.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719800
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(2-chloro-3-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719229
9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719149
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665
1-(3,5-dichloro-4-methylphenyl)sulfonyl-4-(2-piperidin-4-ylethyl)piperidine
CID 142200902
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719225) is 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl.
What is the InChIKey of 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XWPPILGXDRJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S/c1-9-13(15)6-12(7-14(9)16)21(19,20)18-10-2-3-11(18)8-17-5-4-10/h6-7,10-11,17H,2-5,8H2,1H3.
What are the key properties of 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 349.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).