3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide

C11H17BrN2O4S2 — CID 83084844

IUPAC3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NS(=O)(=O)CBr)c1
InChIInChI=1S/C11H17BrN2O4S2/c1-3-14(4-2)20(17,18)11-7-5-6-10(8-11)13-19(15,16)9-12/h5-8,13H,3-4,9H2,1-2H3
InChIKeyBOFMGBPHTFGECI-UHFFFAOYSA-N
MW385.31 g/mol
LogP1.81
Rot. Bonds7

About 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide

3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide (PubChem CID 83084844) has the molecular formula C11H17BrN2O4S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide
PubChem CID83084844
Molecular FormulaC11H17BrN2O4S2
Molecular Weight385.31 g/mol
Exact Mass383.98
IUPAC Name3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NS(=O)(=O)CBr)c1
InChIInChI=1S/C11H17BrN2O4S2/c1-3-14(4-2)20(17,18)11-7-5-6-10(8-11)13-19(15,16)9-12/h5-8,13H,3-4,9H2,1-2H3
InChIKeyBOFMGBPHTFGECI-UHFFFAOYSA-N
XLogP1.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide (CID 83084844) is 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(NS(=O)(=O)CBr)c1.
What is the InChIKey of 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide?
The InChIKey is BOFMGBPHTFGECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O4S2/c1-3-14(4-2)20(17,18)11-7-5-6-10(8-11)13-19(15,16)9-12/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide?
3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide has a molecular weight of 385.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 83084844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).