(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C15H22Cl2N4O2S — CID 133134065

IUPAC(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1c(Cl)cncc1Cl)C2
InChIInChI=1S/C15H22Cl2N4O2S/c1-19(2)24(22,23)21-8-11-3-4-12(9-21)20(7-11)10-13-14(16)5-18-6-15(13)17/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZZAHRUVPEOCAIB-RYUDHWBXSA-N
MW393.34 g/mol
LogP2.09
Rot. Bonds4

About (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133134065) has the molecular formula C15H22Cl2N4O2S and a molecular weight of 393.34 g/mol. Its IUPAC name is (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133134065
Molecular FormulaC15H22Cl2N4O2S
Molecular Weight393.34 g/mol
Exact Mass392.08
IUPAC Name(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1c(Cl)cncc1Cl)C2
InChIInChI=1S/C15H22Cl2N4O2S/c1-19(2)24(22,23)21-8-11-3-4-12(9-21)20(7-11)10-13-14(16)5-18-6-15(13)17/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZZAHRUVPEOCAIB-RYUDHWBXSA-N
XLogP2.09
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70764366
(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119763
(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114579
N,N-dimethyl-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156606905
5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 133130314
(1R,5R)-N,N-dimethyl-6-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70774588
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156607282
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(1S,5S)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115183
3-[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 133134927
(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133128916

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133134065) is (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1c(Cl)cncc1Cl)C2.
What is the InChIKey of (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is ZZAHRUVPEOCAIB-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22Cl2N4O2S/c1-19(2)24(22,23)21-8-11-3-4-12(9-21)20(7-11)10-13-14(16)5-18-6-15(13)17/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 393.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(3,5-dichloro-4-pyridinyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133134065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).