2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C12H12BrCl2NO2S — CID 47306359

IUPAC2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCC1C2
InChIInChI=1S/C12H12BrCl2NO2S/c13-8-4-10(14)12(11(15)5-8)19(17,18)16-6-7-1-2-9(16)3-7/h4-5,7,9H,1-3,6H2
InChIKeyCCBQYJZDXHXCRS-UHFFFAOYSA-N
MW385.11 g/mol
LogP3.93
Rot. Bonds2

About 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 47306359) has the molecular formula C12H12BrCl2NO2S and a molecular weight of 385.11 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID47306359
Molecular FormulaC12H12BrCl2NO2S
Molecular Weight385.11 g/mol
Exact Mass382.91
IUPAC Name2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCC1C2
InChIInChI=1S/C12H12BrCl2NO2S/c13-8-4-10(14)12(11(15)5-8)19(17,18)16-6-7-1-2-9(16)3-7/h4-5,7,9H,1-3,6H2
InChIKeyCCBQYJZDXHXCRS-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 47306359) is 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCC1C2.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is CCBQYJZDXHXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO2S/c13-8-4-10(14)12(11(15)5-8)19(17,18)16-6-7-1-2-9(16)3-7/h4-5,7,9H,1-3,6H2.
What are the key properties of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 385.11 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 47306359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).