[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate

C25H26BrNO4S — CID 11420958

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C1(Br)N=C1c1ccccc1)C2
InChIInChI=1S/C25H26BrNO4S/c1-23(2)18-13-14-24(23,16-32(29,30)19-11-7-4-8-12-19)20(15-18)31-22(28)25(26)21(27-25)17-9-5-3-6-10-17/h3-12,18,20H,13-16H2,1-2H3/t18-,20-,24-,25?/m1/s1
InChIKeyRMFORHUFFQMSLM-AZVRKDMKSA-N
MW516.46 g/mol
LogP4.79
Rot. Bonds6

About [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate (PubChem CID 11420958) has the molecular formula C25H26BrNO4S and a molecular weight of 516.46 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate
PubChem CID11420958
Molecular FormulaC25H26BrNO4S
Molecular Weight516.46 g/mol
Exact Mass515.08
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C1(Br)N=C1c1ccccc1)C2
InChIInChI=1S/C25H26BrNO4S/c1-23(2)18-13-14-24(23,16-32(29,30)19-11-7-4-8-12-19)20(15-18)31-22(28)25(26)21(27-25)17-9-5-3-6-10-17/h3-12,18,20H,13-16H2,1-2H3/t18-,20-,24-,25?/m1/s1
InChIKeyRMFORHUFFQMSLM-AZVRKDMKSA-N
XLogP4.79
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate (CID 11420958) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)[C@H](OC(=O)C1(Br)N=C1c1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate?
The InChIKey is RMFORHUFFQMSLM-AZVRKDMKSA-N. The full InChI is InChI=1S/C25H26BrNO4S/c1-23(2)18-13-14-24(23,16-32(29,30)19-11-7-4-8-12-19)20(15-18)31-22(28)25(26)21(27-25)17-9-5-3-6-10-17/h3-12,18,20H,13-16H2,1-2H3/t18-,20-,24-,25?/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate has a molecular weight of 516.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-phenylazirine-2-carboxylate is sourced from PubChem (CID 11420958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).