(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C18H29N3O3S — CID 70785958

IUPAC(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CCCOc1ccccc1)C2
InChIInChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-14-16-9-10-17(15-21)20(13-16)11-6-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyQZLFONFLFSPNNX-IAGOWNOFSA-N
MW367.52 g/mol
LogP1.66
Rot. Bonds7

About (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 70785958) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID70785958
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CCCOc1ccccc1)C2
InChIInChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-14-16-9-10-17(15-21)20(13-16)11-6-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyQZLFONFLFSPNNX-IAGOWNOFSA-N
XLogP1.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156606905
(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133128916
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
3-[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 133134927
(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133121376
5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 133130314
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133124473
(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114579
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 70785958) is (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(CCCOc1ccccc1)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is QZLFONFLFSPNNX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-14-16-9-10-17(15-21)20(13-16)11-6-12-24-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 367.52 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 70785958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).