9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane

C12H23N3O2S — CID 79170212

IUPAC9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)C1CCNC1)CC2
InChIInChI=1S/C12H23N3O2S/c1-14-10-2-3-11(14)9-15(7-5-10)18(16,17)12-4-6-13-8-12/h10-13H,2-9H2,1H3
InChIKeyHIOTUQJZNULPLK-UHFFFAOYSA-N
MW273.40 g/mol
LogP-0.15
Rot. Bonds2

About 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79170212) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79170212
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)C1CCNC1)CC2
InChIInChI=1S/C12H23N3O2S/c1-14-10-2-3-11(14)9-15(7-5-10)18(16,17)12-4-6-13-8-12/h10-13H,2-9H2,1H3
InChIKeyHIOTUQJZNULPLK-UHFFFAOYSA-N
XLogP-0.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4,4-Trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 83059422
3-(3-Fluoropropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 119989145
9-(3-Fluoropropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719267
3-(4,4,4-Trifluorobutylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120875420
2-methyl-1-propylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598099
1-butylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598101
1-ethylsulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598102
(1S*,6R*)-3-(ethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 50976186
4-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)butane-1-sulfonamide
CID 54967691
1-pyrrolidin-2-yl-N-(1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 54972006
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54973154
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 54973155

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 79170212) is 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(S(=O)(=O)C1CCNC1)CC2.
What is the InChIKey of 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is HIOTUQJZNULPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-14-10-2-3-11(14)9-15(7-5-10)18(16,17)12-4-6-13-8-12/h10-13H,2-9H2,1H3.
What are the key properties of 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 273.40 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-pyrrolidin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).