9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C16H24N2O3S — CID 120719820

IUPAC9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C16H24N2O3S/c1-12(2)21-15-5-7-16(8-6-15)22(19,20)18-13-3-4-14(18)11-17-10-9-13/h5-8,12-14,17H,3-4,9-11H2,1-2H3
InChIKeyVXNMPAIDTLLHRN-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.99
Rot. Bonds4

About 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719820) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719820
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1
InChIInChI=1S/C16H24N2O3S/c1-12(2)21-15-5-7-16(8-6-15)22(19,20)18-13-3-4-14(18)11-17-10-9-13/h5-8,12-14,17H,3-4,9-11H2,1-2H3
InChIKeyVXNMPAIDTLLHRN-UHFFFAOYSA-N
XLogP1.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126
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
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719502
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441

Frequently Asked Questions

What is the IUPAC name of 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719820) is 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CC(C)Oc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.
What is the InChIKey of 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is VXNMPAIDTLLHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(2)21-15-5-7-16(8-6-15)22(19,20)18-13-3-4-14(18)11-17-10-9-13/h5-8,12-14,17H,3-4,9-11H2,1-2H3.
What are the key properties of 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 324.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).