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

C20H24N2O4S — CID 120719776

IUPAC9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2)cc1
InChIInChI=1S/C20H24N2O4S/c1-25-17-4-6-18(7-5-17)26-19-8-10-20(11-9-19)27(23,24)22-15-2-3-16(22)14-21-13-12-15/h4-11,15-16,21H,2-3,12-14H2,1H3
InChIKeySNMHAAKQKXLFFR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.00
Rot. Bonds5

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

9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719776) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719776
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2)cc1
InChIInChI=1S/C20H24N2O4S/c1-25-17-4-6-18(7-5-17)26-19-8-10-20(11-9-19)27(23,24)22-15-2-3-16(22)14-21-13-12-15/h4-11,15-16,21H,2-3,12-14H2,1H3
InChIKeySNMHAAKQKXLFFR-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126
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-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719502
7-(4-methoxyphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 11737230

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719776) is 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is COc1ccc(Oc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc2)cc1.
What is the InChIKey of 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is SNMHAAKQKXLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-25-17-4-6-18(7-5-17)26-19-8-10-20(11-9-19)27(23,24)22-15-2-3-16(22)14-21-13-12-15/h4-11,15-16,21H,2-3,12-14H2,1H3.
What are the key properties of 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 388.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).