5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide

C13H14BrClN2O3S — CID 81292020

IUPAC5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CC3CCC2C3)cc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2O3S/c14-12-10(15)4-8(5-11(12)21(16,19)20)13(18)17-6-7-1-2-9(17)3-7/h4-5,7,9H,1-3,6H2,(H2,16,19,20)
InChIKeyBAIHWQUXDSLTEE-UHFFFAOYSA-N
MW393.69 g/mol
LogP2.37
Rot. Bonds2

About 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide

5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide (PubChem CID 81292020) has the molecular formula C13H14BrClN2O3S and a molecular weight of 393.69 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
PubChem CID81292020
Molecular FormulaC13H14BrClN2O3S
Molecular Weight393.69 g/mol
Exact Mass391.96
IUPAC Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CC3CCC2C3)cc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2O3S/c14-12-10(15)4-8(5-11(12)21(16,19)20)13(18)17-6-7-1-2-9(17)3-7/h4-5,7,9H,1-3,6H2,(H2,16,19,20)
InChIKeyBAIHWQUXDSLTEE-UHFFFAOYSA-N
XLogP2.37
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide (CID 81292020) is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide.
What is the SMILES notation for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The canonical SMILES for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide is NS(=O)(=O)c1cc(C(=O)N2CC3CCC2C3)cc(Cl)c1Br.
What is the InChIKey of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The InChIKey is BAIHWQUXDSLTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3S/c14-12-10(15)4-8(5-11(12)21(16,19)20)13(18)17-6-7-1-2-9(17)3-7/h4-5,7,9H,1-3,6H2,(H2,16,19,20).
What are the key properties of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide has a molecular weight of 393.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide is sourced from PubChem (CID 81292020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).