(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C18H27N3O4S — CID 72874417

IUPAC(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-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(C(=O)CCc1ccc(O)cc1)C2
InChIInChI=1S/C18H27N3O4S/c1-19(2)26(24,25)20-11-15-3-7-16(13-20)21(12-15)18(23)10-6-14-4-8-17(22)9-5-14/h4-5,8-9,15-16,22H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFOOLITMJYPVTMK-JKSUJKDBSA-N
MW381.50 g/mol
LogP1.05
Rot. Bonds5

About (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 72874417) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID72874417
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-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(C(=O)CCc1ccc(O)cc1)C2
InChIInChI=1S/C18H27N3O4S/c1-19(2)26(24,25)20-11-15-3-7-16(13-20)21(12-15)18(23)10-6-14-4-8-17(22)9-5-14/h4-5,8-9,15-16,22H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFOOLITMJYPVTMK-JKSUJKDBSA-N
XLogP1.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133138771
(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72898390
(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119317
(1R,5R)-N,N-dimethyl-6-[3-(tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70721224
(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133124473
(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133118590
5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 133130314
(1S,5S)-6-(4-ethylthiadiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133122041
(1R,5R)-6-(4-ethylthiadiazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72919634
(1S,5S)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115183
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 72874417) is (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-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(C(=O)CCc1ccc(O)cc1)C2.
What is the InChIKey of (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is FOOLITMJYPVTMK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-19(2)26(24,25)20-11-15-3-7-16(13-20)21(12-15)18(23)10-6-14-4-8-17(22)9-5-14/h4-5,8-9,15-16,22H,3,6-7,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 381.50 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 72874417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).