(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide

C13H18BrNO4S — CID 52504520

IUPAC(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-10(13(16)15-6-7-19-2)20(17,18)9-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHCKIWZKLZWZOEY-JTQLQIEISA-N
MW364.26 g/mol
LogP1.51
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide (PubChem CID 52504520) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
PubChem CID52504520
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-10(13(16)15-6-7-19-2)20(17,18)9-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHCKIWZKLZWZOEY-JTQLQIEISA-N
XLogP1.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
CID 42960852
2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
CID 47155844
2-benzylsulfonyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86923044
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51658759
2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 47031717
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
(2R)-N-(2-methoxyethyl)-2-(3-methoxyphenyl)sulfonylpropanamide
CID 94027401
N-(2-bromo-3-methoxypropyl)-2-(3-bromophenyl)acetamide
CID 114309938
3-[1-(3-bromophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115667940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide (CID 52504520) is (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is HCKIWZKLZWZOEY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-10(13(16)15-6-7-19-2)20(17,18)9-11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 364.26 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 52504520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).