N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide

C17H18BrNO3S — CID 51149312

IUPACN-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccccc1Br
InChIInChI=1S/C17H18BrNO3S/c1-12(15-5-3-4-6-16(15)18)19-17(20)14-9-7-13(8-10-14)11-23(2,21)22/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyDZSMTILQQIHSHQ-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.48
Rot. Bonds5

About N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide

N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 51149312) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID51149312
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccccc1Br
InChIInChI=1S/C17H18BrNO3S/c1-12(15-5-3-4-6-16(15)18)19-17(20)14-9-7-13(8-10-14)11-23(2,21)22/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyDZSMTILQQIHSHQ-UHFFFAOYSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
CID 81383110
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(ethylsulfamoyl)benzamide
CID 9220040
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide
CID 47046744
4-(methylsulfonylmethyl)-N-(2-propan-2-ylphenyl)benzamide
CID 9094036
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide
CID 122144544
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240
4-(benzenesulfonylmethyl)-N-[1-(2-chlorophenyl)ethyl]benzamide
CID 55758138
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide (CID 51149312) is N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide is CC(NC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is DZSMTILQQIHSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12(15-5-3-4-6-16(15)18)19-17(20)14-9-7-13(8-10-14)11-23(2,21)22/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 396.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 51149312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).