(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C17H25N3O4S — CID 133138771

IUPAC(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-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)Cc1cccc(O)c1)C2
InChIInChI=1S/C17H25N3O4S/c1-18(2)25(23,24)19-10-14-6-7-15(12-19)20(11-14)17(22)9-13-4-3-5-16(21)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyOEYDPQJEFSBOEO-CABCVRRESA-N
MW367.47 g/mol
LogP0.66
Rot. Bonds4

About (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133138771) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133138771
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-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)Cc1cccc(O)c1)C2
InChIInChI=1S/C17H25N3O4S/c1-18(2)25(23,24)19-10-14-6-7-15(12-19)20(11-14)17(22)9-13-4-3-5-16(21)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyOEYDPQJEFSBOEO-CABCVRRESA-N
XLogP0.66
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.66
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
(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72874417
(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133124473
(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
(1R,5R)-N,N-dimethyl-6-[3-(tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70721224
(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
(1S,5S)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115183
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367
(1R,5R)-6-(imidazo[1,2-a]pyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70760781
2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783596
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 (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133138771) is (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-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)Cc1cccc(O)c1)C2.
What is the InChIKey of (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is OEYDPQJEFSBOEO-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-18(2)25(23,24)19-10-14-6-7-15(12-19)20(11-14)17(22)9-13-4-3-5-16(21)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).