N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide

C13H16Br2N2O2S — CID 61233306

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O2S/c14-8-1-4-13(12(15)5-8)20(18,19)17-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16-17H,2-3,6-7H2
InChIKeyDNJTUITZSNXBFC-UHFFFAOYSA-N
MW424.16 g/mol
LogP2.77
Rot. Bonds3

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide (PubChem CID 61233306) has the molecular formula C13H16Br2N2O2S and a molecular weight of 424.16 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide
PubChem CID61233306
Molecular FormulaC13H16Br2N2O2S
Molecular Weight424.16 g/mol
Exact Mass421.93
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O2S/c14-8-1-4-13(12(15)5-8)20(18,19)17-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16-17H,2-3,6-7H2
InChIKeyDNJTUITZSNXBFC-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzenesulfonamide
CID 5063625
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2,4-dibromobenzenesulfonamide
CID 44420563
1-(4-Bromobenzenesulfonyl)piperidin-3-amine
CID 43189425
2-bromo-N-(1-cyclopropylpiperidin-4-yl)benzenesulfonamide
CID 17456002
2,4-dibromo-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 56209575
2,6-dibromo-4-fluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 56372264
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-bromo-4-fluorobenzenesulfonamide
CID 60822814
2-bromo-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60823736
2-bromo-4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 60823898
2-bromo-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60824212
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60824370
1-(2-Bromo-4-fluorophenyl)sulfonylpiperidin-4-amine
CID 60824830

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide (CID 61233306) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide is O=S(=O)(NC1CC2CCC(C1)N2)c1ccc(Br)cc1Br.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide?
The InChIKey is DNJTUITZSNXBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O2S/c14-8-1-4-13(12(15)5-8)20(18,19)17-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16-17H,2-3,6-7H2.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide has a molecular weight of 424.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dibromobenzenesulfonamide is sourced from PubChem (CID 61233306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).