N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide

C16H21N3O4S — CID 133260607

IUPACN-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C16H21N3O4S/c1-2-24(22,23)18-13-6-3-11(4-7-13)16(21)19-9-12-5-8-14(10-19)17-15(12)20/h3-4,6-7,12,14,18H,2,5,8-10H2,1H3,(H,17,20)/t12-,14+/m0/s1
InChIKeyZDBYTBJHWKQYBZ-GXTWGEPZSA-N
MW351.43 g/mol
LogP0.80
Rot. Bonds4

About N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide

N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide (PubChem CID 133260607) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
PubChem CID133260607
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C16H21N3O4S/c1-2-24(22,23)18-13-6-3-11(4-7-13)16(21)19-9-12-5-8-14(10-19)17-15(12)20/h3-4,6-7,12,14,18H,2,5,8-10H2,1H3,(H,17,20)/t12-,14+/m0/s1
InChIKeyZDBYTBJHWKQYBZ-GXTWGEPZSA-N
XLogP0.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(piperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 2995976
N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
CID 70708027
N-[4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]phenyl]ethanesulfonamide
CID 91784135
(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 119070714
N-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]ethanesulfonamide
CID 70728076
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
N-[2-methyl-5-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 172671823
(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122563217
N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 154891022
N-[4-[(5S)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl]ethanesulfonamide
CID 97124077
N-[4-(piperazine-1-carbonyl)phenyl]propane-1-sulfonamide;hydrochloride
CID 119401361
N-[4-(piperidine-2-carbonyl)phenyl]ethanesulfonamide
CID 64868078

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide (CID 133260607) is N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C(=O)N3)cc1.
What is the InChIKey of N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide?
The InChIKey is ZDBYTBJHWKQYBZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-24(22,23)18-13-6-3-11(4-7-13)16(21)19-9-12-5-8-14(10-19)17-15(12)20/h3-4,6-7,12,14,18H,2,5,8-10H2,1H3,(H,17,20)/t12-,14+/m0/s1.
What are the key properties of N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide?
N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 133260607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).