methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate

C21H22N2O5S — CID 156602012

IUPACmethyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CC2CC(NC(=O)c3ccccc3)C1C2
InChIInChI=1S/C21H22N2O5S/c1-28-21(25)16-9-5-6-10-19(16)29(26,27)23-13-14-11-17(18(23)12-14)22-20(24)15-7-3-2-4-8-15/h2-10,14,17-18H,11-13H2,1H3,(H,22,24)
InChIKeyQUNLWRCGGQREOR-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.05
Rot. Bonds5

About methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate

methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate (PubChem CID 156602012) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate
PubChem CID156602012
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CC2CC(NC(=O)c3ccccc3)C1C2
InChIInChI=1S/C21H22N2O5S/c1-28-21(25)16-9-5-6-10-19(16)29(26,27)23-13-14-11-17(18(23)12-14)22-20(24)15-7-3-2-4-8-15/h2-10,14,17-18H,11-13H2,1H3,(H,22,24)
InChIKeyQUNLWRCGGQREOR-UHFFFAOYSA-N
XLogP2.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate?
The IUPAC name of methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate (CID 156602012) is methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CC2CC(NC(=O)c3ccccc3)C1C2.
What is the InChIKey of methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate?
The InChIKey is QUNLWRCGGQREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-28-21(25)16-9-5-6-10-19(16)29(26,27)23-13-14-11-17(18(23)12-14)22-20(24)15-7-3-2-4-8-15/h2-10,14,17-18H,11-13H2,1H3,(H,22,24).
What are the key properties of methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate?
methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate is sourced from PubChem (CID 156602012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).