9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C12H21ClN4O2S — CID 120719577

IUPAC9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1nc(S(=O)(=O)N2C3CCNCC2CC3)cn1C.Cl
InChIInChI=1S/C12H20N4O2S.ClH/c1-9-14-12(8-15(9)2)19(17,18)16-10-3-4-11(16)7-13-6-5-10;/h8,10-11,13H,3-7H2,1-2H3;1H
InChIKeyOLEWOUQMPSBBSX-UHFFFAOYSA-N
MW320.85 g/mol
LogP0.67
Rot. Bonds2

About 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719577) has the molecular formula C12H21ClN4O2S and a molecular weight of 320.85 g/mol. Its IUPAC name is 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719577
Molecular FormulaC12H21ClN4O2S
Molecular Weight320.85 g/mol
Exact Mass320.11
IUPAC Name9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1nc(S(=O)(=O)N2C3CCNCC2CC3)cn1C.Cl
InChIInChI=1S/C12H20N4O2S.ClH/c1-9-14-12(8-15(9)2)19(17,18)16-10-3-4-11(16)7-13-6-5-10;/h8,10-11,13H,3-7H2,1-2H3;1H
InChIKeyOLEWOUQMPSBBSX-UHFFFAOYSA-N
XLogP0.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-dimethylimidazol-4-yl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969883
9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120719214
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680710
2-(2-chlorophenyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 120765172
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-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 120719401
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-pyrrolidin-3-ylpropanamide
CID 119452987

Frequently Asked Questions

What is the IUPAC name of 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719577) is 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cc1nc(S(=O)(=O)N2C3CCNCC2CC3)cn1C.Cl.
What is the InChIKey of 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is OLEWOUQMPSBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.ClH/c1-9-14-12(8-15(9)2)19(17,18)16-10-3-4-11(16)7-13-6-5-10;/h8,10-11,13H,3-7H2,1-2H3;1H.
What are the key properties of 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 320.85 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).