7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H18BrNO4S — CID 122072656

IUPAC7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)CCc1ccccc1Br
InChIInChI=1S/C15H18BrNO4S/c16-13-4-2-1-3-10(13)7-8-22(20,21)17-11-5-6-14(17)12(9-11)15(18)19/h1-4,11-12,14H,5-9H2,(H,18,19)
InChIKeySGDKVYDSUCVDEX-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.26
Rot. Bonds5

About 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072656) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072656
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)CCc1ccccc1Br
InChIInChI=1S/C15H18BrNO4S/c16-13-4-2-1-3-10(13)7-8-22(20,21)17-11-5-6-14(17)12(9-11)15(18)19/h1-4,11-12,14H,5-9H2,(H,18,19)
InChIKeySGDKVYDSUCVDEX-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072656) is 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2S(=O)(=O)CCc1ccccc1Br.
What is the InChIKey of 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SGDKVYDSUCVDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c16-13-4-2-1-3-10(13)7-8-22(20,21)17-11-5-6-14(17)12(9-11)15(18)19/h1-4,11-12,14H,5-9H2,(H,18,19).
What are the key properties of 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-bromophenyl)ethylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).