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

C17H26N4O4S — CID 133118590

IUPAC(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCOc1ncccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H26N4O4S/c1-4-25-16-15(6-5-9-18-16)17(22)21-11-13-7-8-14(21)12-20(10-13)26(23,24)19(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyHANVPSVKSRJRHM-KGLIPLIRSA-N
MW382.49 g/mol
LogP0.82
Rot. Bonds5

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

(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133118590) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133118590
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCOc1ncccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H26N4O4S/c1-4-25-16-15(6-5-9-18-16)17(22)21-11-13-7-8-14(21)12-20(10-13)26(23,24)19(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyHANVPSVKSRJRHM-KGLIPLIRSA-N
XLogP0.82
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133124473
(1S,5S)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115183
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
(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
(1R,5R)-6-(imidazo[1,2-a]pyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70760781
(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72874417
(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-(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
2-[(1R,5S)-3-(2-ethoxypyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133133507
(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 122131163

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133118590) is (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CCOc1ncccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is HANVPSVKSRJRHM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-4-25-16-15(6-5-9-18-16)17(22)21-11-13-7-8-14(21)12-20(10-13)26(23,24)19(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 382.49 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133118590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).