N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide

C18H22N2O3S — CID 95310566

IUPACN-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide
SMILESCNC(=O)COc1ccccc1CNCC[S@](=O)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-19-18(21)14-23-17-10-6-5-7-15(17)13-20-11-12-24(22)16-8-3-2-4-9-16/h2-10,20H,11-14H2,1H3,(H,19,21)/t24-/m0/s1
InChIKeyXXWURVRKTPRLCN-DEOSSOPVSA-N
MW346.45 g/mol
LogP1.71
Rot. Bonds9

About N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide

N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide (PubChem CID 95310566) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide
PubChem CID95310566
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide
SMILESCNC(=O)COc1ccccc1CNCC[S@](=O)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-19-18(21)14-23-17-10-6-5-7-15(17)13-20-11-12-24(22)16-8-3-2-4-9-16/h2-10,20H,11-14H2,1H3,(H,19,21)/t24-/m0/s1
InChIKeyXXWURVRKTPRLCN-DEOSSOPVSA-N
XLogP1.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[2-(methylaminomethyl)phenoxy]acetamide
CID 43277188
2-[2-[(2-hydroxypropylamino)methyl]phenoxy]-N-methylacetamide
CID 47397786
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
2-[2-[(2-hydroxyethylamino)methyl]phenoxy]acetic acid
CID 57411892
2-[2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenoxy]-N-methylacetamide
CID 110922665
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
2-(2,5-dimethylphenoxy)-N-[2-[(S)-phenylsulfinyl]ethyl]acetamide
CID 95328309
N-(2-acetamidoethyl)-2-[2-(methylaminomethyl)phenoxy]acetamide
CID 106484641
2-[2-methoxy-6-(propylaminomethyl)phenoxy]-N-methylacetamide
CID 43472013
2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride
CID 163331581
2-[2-(methylaminomethyl)phenoxy]-N-propylacetamide
CID 43277187
2-[2-(ethylaminomethyl)phenoxy]-N-(2-methoxyethyl)acetamide
CID 61487799

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide?
The IUPAC name of N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide (CID 95310566) is N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide is CNC(=O)COc1ccccc1CNCC[S@](=O)c1ccccc1.
What is the InChIKey of N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide?
The InChIKey is XXWURVRKTPRLCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-19-18(21)14-23-17-10-6-5-7-15(17)13-20-11-12-24(22)16-8-3-2-4-9-16/h2-10,20H,11-14H2,1H3,(H,19,21)/t24-/m0/s1.
What are the key properties of N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide?
N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide has a molecular weight of 346.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[[2-[(S)-phenylsulfinyl]ethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 95310566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).