[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate

C25H27NO4S — CID 101234375

IUPAC[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate
SMILESCC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)[C@H]1N=C1c1ccccc1)C2
InChIInChI=1S/C25H27NO4S/c1-24(2)18-13-14-25(24,16-31(28,29)19-11-7-4-8-12-19)20(15-18)30-23(27)22-21(26-22)17-9-5-3-6-10-17/h3-12,18,20,22H,13-16H2,1-2H3/t18?,20?,22-,25?/m0/s1
InChIKeyOHBXFCLOSPNMSB-UHXQTBOXSA-N
MW437.56 g/mol
LogP4.07
Rot. Bonds6

About [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate

[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate (PubChem CID 101234375) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Name[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate
PubChem CID101234375
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate
SMILESCC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)[C@H]1N=C1c1ccccc1)C2
InChIInChI=1S/C25H27NO4S/c1-24(2)18-13-14-25(24,16-31(28,29)19-11-7-4-8-12-19)20(15-18)30-23(27)22-21(26-22)17-9-5-3-6-10-17/h3-12,18,20,22H,13-16H2,1-2H3/t18?,20?,22-,25?/m0/s1
InChIKeyOHBXFCLOSPNMSB-UHXQTBOXSA-N
XLogP4.07
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate?
The IUPAC name of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate (CID 101234375) is [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate.
What is the SMILES notation for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate?
The canonical SMILES for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate is CC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)[C@H]1N=C1c1ccccc1)C2.
What is the InChIKey of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate?
The InChIKey is OHBXFCLOSPNMSB-UHXQTBOXSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-24(2)18-13-14-25(24,16-31(28,29)19-11-7-4-8-12-19)20(15-18)30-23(27)22-21(26-22)17-9-5-3-6-10-17/h3-12,18,20,22H,13-16H2,1-2H3/t18?,20?,22-,25?/m0/s1.
What are the key properties of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate?
[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 101234375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).