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

C15H14N2O7S — CID 98597952

IUPAC[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O7S/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)24-25(22,23)11-5-3-10(4-6-11)17(20)21/h3-6,8-9,12-13H,1-2,7H2/t8-,9-,12-,13+/m0/s1
InChIKeyNLAVQILPWFBSPX-WTTBSCSTSA-N
MW366.35 g/mol
LogP1.25
Rot. Bonds4

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

[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate (PubChem CID 98597952) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate
PubChem CID98597952
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O7S/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)24-25(22,23)11-5-3-10(4-6-11)17(20)21/h3-6,8-9,12-13H,1-2,7H2/t8-,9-,12-,13+/m0/s1
InChIKeyNLAVQILPWFBSPX-WTTBSCSTSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate (CID 98597952) is [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate?
The InChIKey is NLAVQILPWFBSPX-WTTBSCSTSA-N. The full InChI is InChI=1S/C15H14N2O7S/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)24-25(22,23)11-5-3-10(4-6-11)17(20)21/h3-6,8-9,12-13H,1-2,7H2/t8-,9-,12-,13+/m0/s1.
What are the key properties of [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate?
[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-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 [(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 98597952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).