9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H20N2O4S2 — CID 120719614

IUPAC9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C14H20N2O4S2/c1-21(17,18)13-4-6-14(7-5-13)22(19,20)16-11-2-3-12(16)10-15-9-8-11/h4-7,11-12,15H,2-3,8-10H2,1H3
InChIKeyNZZDKBURYJGZCD-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.61
Rot. Bonds3

About 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719614) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719614
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C14H20N2O4S2/c1-21(17,18)13-4-6-14(7-5-13)22(19,20)16-11-2-3-12(16)10-15-9-8-11/h4-7,11-12,15H,2-3,8-10H2,1H3
InChIKeyNZZDKBURYJGZCD-UHFFFAOYSA-N
XLogP0.61
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719614) is 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CS(=O)(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.
What is the InChIKey of 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NZZDKBURYJGZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-21(17,18)13-4-6-14(7-5-13)22(19,20)16-11-2-3-12(16)10-15-9-8-11/h4-7,11-12,15H,2-3,8-10H2,1H3.
What are the key properties of 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 344.46 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).