N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide

C21H18BrNO4S — CID 91201806

IUPACN-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(Br)OCc1ccccc1
InChIInChI=1S/C21H18BrNO4S/c22-21(27-15-16-7-3-1-4-8-16)20(24)17-11-13-18(14-12-17)23-28(25,26)19-9-5-2-6-10-19/h1-14,21,23H,15H2
InChIKeyXYMKTDYFOQXRJY-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.61
Rot. Bonds8

About N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide

N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide (PubChem CID 91201806) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide
PubChem CID91201806
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC NameN-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(Br)OCc1ccccc1
InChIInChI=1S/C21H18BrNO4S/c22-21(27-15-16-7-3-1-4-8-16)20(24)17-11-13-18(14-12-17)23-28(25,26)19-9-5-2-6-10-19/h1-14,21,23H,15H2
InChIKeyXYMKTDYFOQXRJY-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-N-phenylmethoxybenzamide
CID 18129482
N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 21205051
2-methylpropyl 4-(benzenesulfonamido)benzoate
CID 805921
4-(benzenesulfonamido)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 20666691
N-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 46521478
4-(benzenesulfonamido)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6289615
3-[(4-bromophenyl)sulfamoyl]-N-phenylmethoxybenzamide
CID 51476076
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
N-(4-hydroxy-3-phenylmethoxyphenyl)benzenesulfonamide
CID 134878745
4-(benzenesulfonamido)-N-(1-methoxypropan-2-yl)benzamide
CID 6459980

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide (CID 91201806) is N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(Br)OCc1ccccc1.
What is the InChIKey of N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide?
The InChIKey is XYMKTDYFOQXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c22-21(27-15-16-7-3-1-4-8-16)20(24)17-11-13-18(14-12-17)23-28(25,26)19-9-5-2-6-10-19/h1-14,21,23H,15H2.
What are the key properties of N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide?
N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide has a molecular weight of 460.35 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-2-phenylmethoxyacetyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).