4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide

C21H18BrNO5S — CID 175601981

IUPAC4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)ccc1O
InChIInChI=1S/C21H18BrNO5S/c1-29(26,27)20-12-17(8-11-19(20)24)23-21(25)15-4-2-14(3-5-15)13-28-18-9-6-16(22)7-10-18/h2-12,24H,13H2,1H3,(H,23,25)
InChIKeyPFLVLXFCLZMANV-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.39
Rot. Bonds6

About 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide

4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide (PubChem CID 175601981) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide
PubChem CID175601981
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Name4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)ccc1O
InChIInChI=1S/C21H18BrNO5S/c1-29(26,27)20-12-17(8-11-19(20)24)23-21(25)15-4-2-14(3-5-15)13-28-18-9-6-16(22)7-10-18/h2-12,24H,13H2,1H3,(H,23,25)
InChIKeyPFLVLXFCLZMANV-UHFFFAOYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
CID 175987914
N-(4-hydroxy-3-methylsulfonylphenyl)-4-(piperazin-1-ylmethyl)benzamide
CID 175602078
N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-phenylmethoxybenzamide
CID 9107189
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
4-bromo-N-(3-bromo-4-hydroxyphenyl)benzamide
CID 3482679
2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
CID 175601998
N-(2-fluoro-4-hydroxy-5-methylsulfonylphenyl)-4-(isoquinolin-6-yloxymethyl)benzamide
CID 175601979
N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
N-(3,5-dimethylphenyl)-4-[[4-(dimethylsulfamoyl)phenyl]methoxy]benzamide
CID 17308519
4-[(4-bromophenoxy)methyl]-N-[3-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 4748638

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide (CID 175601981) is 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1cc(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)ccc1O.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide?
The InChIKey is PFLVLXFCLZMANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-29(26,27)20-12-17(8-11-19(20)24)23-21(25)15-4-2-14(3-5-15)13-28-18-9-6-16(22)7-10-18/h2-12,24H,13H2,1H3,(H,23,25).
What are the key properties of 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide?
4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide has a molecular weight of 476.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-N-(4-hydroxy-3-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 175601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).