N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide

C21H18BrNO4S — CID 87937653

IUPACN-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18BrNO4S/c22-14-20(24)17-11-12-21(27-15-16-7-3-1-4-8-16)19(13-17)23-28(25,26)18-9-5-2-6-10-18/h1-13,23H,14-15H2
InChIKeyRHFBRYJPICVERO-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.64
Rot. Bonds8

About N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide

N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide (PubChem CID 87937653) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
PubChem CID87937653
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC NameN-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18BrNO4S/c22-14-20(24)17-11-12-21(27-15-16-7-3-1-4-8-16)19(13-17)23-28(25,26)18-9-5-2-6-10-18/h1-13,23H,14-15H2
InChIKeyRHFBRYJPICVERO-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
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-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
CID 18615102
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
CID 22672083
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
N-(4-hydroxy-3-phenylmethoxyphenyl)benzenesulfonamide
CID 134878745
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
4-[[2-[(4-acetamidophenyl)sulfonylamino]-4-chlorophenoxy]methyl]benzoic acid
CID 177311375
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
2-[3-(dimethylsulfamoylamino)-4-phenylmethoxybenzoyl]pyridine
CID 54319481

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide (CID 87937653) is N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide is O=C(CBr)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide?
The InChIKey is RHFBRYJPICVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c22-14-20(24)17-11-12-21(27-15-16-7-3-1-4-8-16)19(13-17)23-28(25,26)18-9-5-2-6-10-18/h1-13,23H,14-15H2.
What are the key properties of N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide?
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide has a molecular weight of 460.35 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 87937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).