(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide

C13H18BrNO3S — CID 96526936

IUPAC(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide
SMILESC[C@H](Oc1ccccc1Br)C(=O)NCCC[S@](C)=O
InChIInChI=1S/C13H18BrNO3S/c1-10(13(16)15-8-5-9-19(2)17)18-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)/t10-,19-/m0/s1
InChIKeyFGDGPQOOBPASHT-OVWNDWIMSA-N
MW348.26 g/mol
LogP2.10
Rot. Bonds7

About (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide

(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide (PubChem CID 96526936) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide
PubChem CID96526936
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide
SMILESC[C@H](Oc1ccccc1Br)C(=O)NCCC[S@](C)=O
InChIInChI=1S/C13H18BrNO3S/c1-10(13(16)15-8-5-9-19(2)17)18-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)/t10-,19-/m0/s1
InChIKeyFGDGPQOOBPASHT-OVWNDWIMSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
N-(2-aminoethyl)-2-(2-bromophenoxy)propanamide;hydrochloride
CID 119384173
(2R)-2-(2-bromophenoxy)-N-[(2R)-2-cyanopropyl]propanamide
CID 95623381
2-(2-bromophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 17173386
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
2-(2-bromophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 112777989
(2R)-2-(2-bromophenoxy)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 95623315
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide?
The IUPAC name of (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide (CID 96526936) is (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide.
What is the SMILES notation for (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide?
The canonical SMILES for (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide is C[C@H](Oc1ccccc1Br)C(=O)NCCC[S@](C)=O.
What is the InChIKey of (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide?
The InChIKey is FGDGPQOOBPASHT-OVWNDWIMSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10(13(16)15-8-5-9-19(2)17)18-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)/t10-,19-/m0/s1.
What are the key properties of (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide?
(2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide has a molecular weight of 348.26 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromophenoxy)-N-[3-[(S)-methylsulfinyl]propyl]propanamide is sourced from PubChem (CID 96526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).