2-(bromomethyl)-6-phenylbenzenesulfonamide

C13H12BrNO2S — CID 19783178

IUPAC2-(bromomethyl)-6-phenylbenzenesulfonamide
SMILESNS(=O)(=O)c1c(CBr)cccc1-c1ccccc1
InChIInChI=1S/C13H12BrNO2S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17)
InChIKeyHTTVMLHPGHCZGN-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.90
Rot. Bonds3

About 2-(bromomethyl)-6-phenylbenzenesulfonamide

2-(bromomethyl)-6-phenylbenzenesulfonamide (PubChem CID 19783178) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(bromomethyl)-6-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-(bromomethyl)-6-phenylbenzenesulfonamide
PubChem CID19783178
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-(bromomethyl)-6-phenylbenzenesulfonamide
SMILESNS(=O)(=O)c1c(CBr)cccc1-c1ccccc1
InChIInChI=1S/C13H12BrNO2S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17)
InChIKeyHTTVMLHPGHCZGN-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(bromomethyl)-6-phenylbenzenesulfonamide?
The IUPAC name of 2-(bromomethyl)-6-phenylbenzenesulfonamide (CID 19783178) is 2-(bromomethyl)-6-phenylbenzenesulfonamide.
What is the SMILES notation for 2-(bromomethyl)-6-phenylbenzenesulfonamide?
The canonical SMILES for 2-(bromomethyl)-6-phenylbenzenesulfonamide is NS(=O)(=O)c1c(CBr)cccc1-c1ccccc1.
What is the InChIKey of 2-(bromomethyl)-6-phenylbenzenesulfonamide?
The InChIKey is HTTVMLHPGHCZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-9-11-7-4-8-12(13(11)18(15,16)17)10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17).
What are the key properties of 2-(bromomethyl)-6-phenylbenzenesulfonamide?
2-(bromomethyl)-6-phenylbenzenesulfonamide has a molecular weight of 326.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-phenylbenzenesulfonamide is sourced from PubChem (CID 19783178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).