2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide

C22H22BrNO2S2 — CID 70573886

IUPAC2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(CBr)cc(SCCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C22H22BrNO2S2/c23-16-19-14-21(27-12-11-17-7-3-1-4-8-17)20(22(15-19)28(24,25)26)13-18-9-5-2-6-10-18/h1-10,14-15H,11-13,16H2,(H2,24,25,26)
InChIKeySHXIVWSEQXFMHV-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.15
Rot. Bonds8

About 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide

2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide (PubChem CID 70573886) has the molecular formula C22H22BrNO2S2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
PubChem CID70573886
Molecular FormulaC22H22BrNO2S2
Molecular Weight476.46 g/mol
Exact Mass475.03
IUPAC Name2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(CBr)cc(SCCc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C22H22BrNO2S2/c23-16-19-14-21(27-12-11-17-7-3-1-4-8-17)20(22(15-19)28(24,25)26)13-18-9-5-2-6-10-18/h1-10,14-15H,11-13,16H2,(H2,24,25,26)
InChIKeySHXIVWSEQXFMHV-UHFFFAOYSA-N
XLogP5.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
CID 21440217
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
CID 21440213
2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
CID 144609504
2-(2-aminoethylsulfanyl)benzenesulfonamide
CID 154389901
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
2-benzyl-3,4-dimethylbenzenesulfonamide
CID 70397588
2-(2-phenylethylsulfanyl)phenol
CID 10823369
2-benzylbenzenesulfonamide;methane
CID 175312349
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide?
The IUPAC name of 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide (CID 70573886) is 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide is NS(=O)(=O)c1cc(CBr)cc(SCCc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide?
The InChIKey is SHXIVWSEQXFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO2S2/c23-16-19-14-21(27-12-11-17-7-3-1-4-8-17)20(22(15-19)28(24,25)26)13-18-9-5-2-6-10-18/h1-10,14-15H,11-13,16H2,(H2,24,25,26).
What are the key properties of 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide?
2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide has a molecular weight of 476.46 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 70573886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).