N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide

C16H23N3O3S — CID 169419582

IUPACN-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1C[C@H]2CCC[C@@H](C1)N2C(=O)Cc1ccncc1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)18-13-10-14-3-2-4-15(11-13)19(14)16(20)9-12-5-7-17-8-6-12/h5-8,13-15,18H,2-4,9-11H2,1H3/t13?,14-,15+
InChIKeyWUXOEKRJQIMNBU-GOOCMWNKSA-N
MW337.45 g/mol
LogP1.09
Rot. Bonds4

About N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide

N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide (PubChem CID 169419582) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide
PubChem CID169419582
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1C[C@H]2CCC[C@@H](C1)N2C(=O)Cc1ccncc1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)18-13-10-14-3-2-4-15(11-13)19(14)16(20)9-12-5-7-17-8-6-12/h5-8,13-15,18H,2-4,9-11H2,1H3/t13?,14-,15+
InChIKeyWUXOEKRJQIMNBU-GOOCMWNKSA-N
XLogP1.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide with MolForge

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Related Compounds

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride
CID 154892081
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
methyl 2-cyclooctyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 146524756
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
N-[(1R,5S)-8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912343
1-(4-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 16793351
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-imidazol-1-ylphenyl)ethanone
CID 126840362
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399
N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
N-(3-aminocyclobutyl)-2-pyridin-4-ylacetamide
CID 43594929
N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 110876575
1-(3-aminopiperidin-1-yl)-2-pyridin-4-ylethanone
CID 61297761

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide?
The IUPAC name of N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide (CID 169419582) is N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide is CS(=O)(=O)NC1C[C@H]2CCC[C@@H](C1)N2C(=O)Cc1ccncc1.
What is the InChIKey of N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide?
The InChIKey is WUXOEKRJQIMNBU-GOOCMWNKSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-23(21,22)18-13-10-14-3-2-4-15(11-13)19(14)16(20)9-12-5-7-17-8-6-12/h5-8,13-15,18H,2-4,9-11H2,1H3/t13?,14-,15+.
What are the key properties of N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide?
N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-9-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanesulfonamide is sourced from PubChem (CID 169419582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).