[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate

C15H14N2O7S — CID 40546250

IUPAC[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7S/c18-14-12-8-4-5-9(6-8)13(12)15(19)16(14)24-25(22,23)11-3-1-2-10(7-11)17(20)21/h1-3,7-9,12-13H,4-6H2/t8-,9+,12-,13-/m0/s1
InChIKeyUOOBEXJRWJXLJQ-FQPOAREZSA-N
MW366.35 g/mol
LogP1.25
Rot. Bonds4

About [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate

[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate (PubChem CID 40546250) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate
PubChem CID40546250
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7S/c18-14-12-8-4-5-9(6-8)13(12)15(19)16(14)24-25(22,23)11-3-1-2-10(7-11)17(20)21/h1-3,7-9,12-13H,4-6H2/t8-,9+,12-,13-/m0/s1
InChIKeyUOOBEXJRWJXLJQ-FQPOAREZSA-N
XLogP1.25
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate
CID 98597952
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235725
(2,6-dioxo-3H-purin-9-yl) 3-nitrobenzenesulfonate
CID 91484061
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
N-methyl-3-nitro-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79118614
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate?
The IUPAC name of [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate (CID 40546250) is [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate?
The canonical SMILES for [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate is O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate?
The InChIKey is UOOBEXJRWJXLJQ-FQPOAREZSA-N. The full InChI is InChI=1S/C15H14N2O7S/c18-14-12-8-4-5-9(6-8)13(12)15(19)16(14)24-25(22,23)11-3-1-2-10(7-11)17(20)21/h1-3,7-9,12-13H,4-6H2/t8-,9+,12-,13-/m0/s1.
What are the key properties of [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate?
[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate has a molecular weight of 366.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 40546250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).