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

C13H18BrNO3S — CID 122144544

IUPACN-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(CS(C)(=O)=O)C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-9(8-19(3,17)18)13(16)15-10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyADFVFMQYAGVSTG-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.31
Rot. Bonds5

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

N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 122144544) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID122144544
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide
SMILESCC(CS(C)(=O)=O)C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-9(8-19(3,17)18)13(16)15-10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyADFVFMQYAGVSTG-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195760
N-[(1S)-1-(2-bromophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 81397513
2-amino-N-[(1S)-1-(2-bromophenyl)ethyl]butanamide
CID 81397158
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
CID 81383036
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312
3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 113416387
2-amino-N-[1-(2-bromophenyl)ethyl]pentanamide;hydrochloride
CID 119269427
2-amino-N-[1-(2-bromophenyl)ethyl]-3-phenylpropanamide
CID 43701793
2-amino-N-[1-(2-bromophenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983408
N-[1-(2-bromophenyl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47123169
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide (CID 122144544) is N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide is CC(CS(C)(=O)=O)C(=O)NC(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is ADFVFMQYAGVSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9(8-19(3,17)18)13(16)15-10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide?
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 348.26 g/mol, XLogP of 2.31, 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]-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 122144544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).