N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide

C17H18BrNO3S — CID 47046744

IUPACN-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(C)(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-11-8-9-13(10-16(11)23(3,21)22)17(20)19-12(2)14-6-4-5-7-15(14)18/h4-10,12H,1-3H3,(H,19,20)
InChIKeyDXLXRNKVHNDAPU-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.65
Rot. Bonds4

About N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide

N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide (PubChem CID 47046744) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide
PubChem CID47046744
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(C)(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-11-8-9-13(10-16(11)23(3,21)22)17(20)19-12(2)14-6-4-5-7-15(14)18/h4-10,12H,1-3H3,(H,19,20)
InChIKeyDXLXRNKVHNDAPU-UHFFFAOYSA-N
XLogP3.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
3-[(3,5-dimethylphenyl)sulfamoyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 100588180
2-bromo-N-[1-(2-bromophenyl)ethyl]-5-methylbenzamide
CID 81110213
5-amino-N-[1-(2-bromophenyl)ethyl]-2-methylbenzamide
CID 61291745
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(ethylsulfamoyl)benzamide
CID 9220040

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide (CID 47046744) is N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)NC(C)c2ccccc2Br)cc1S(C)(=O)=O.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide?
The InChIKey is DXLXRNKVHNDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-11-8-9-13(10-16(11)23(3,21)22)17(20)19-12(2)14-6-4-5-7-15(14)18/h4-10,12H,1-3H3,(H,19,20).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide?
N-[1-(2-bromophenyl)ethyl]-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 396.31 g/mol, XLogP of 3.65, 4 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-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 47046744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).