2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide

C22H28N2O3S — CID 11902798

IUPAC2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-12-17(2)22(18(3)13-16)24-21(26)15-28(27)14-20(25)23-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,23,25)(H,24,26)/t28-/m0/s1
InChIKeySKHOWWDVGDFHCV-NDEPHWFRSA-N
MW400.54 g/mol
LogP3.05
Rot. Bonds9

About 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide

2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide (PubChem CID 11902798) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide
PubChem CID11902798
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-12-17(2)22(18(3)13-16)24-21(26)15-28(27)14-20(25)23-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,23,25)(H,24,26)/t28-/m0/s1
InChIKeySKHOWWDVGDFHCV-NDEPHWFRSA-N
XLogP3.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
N-(2-chloro-4,6-dimethylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005062
2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40773378
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide
CID 655763
2-(4-phenylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8760031
3-(2,6-dimethylanilino)-N-(3-phenylpropyl)propanamide
CID 109030823
N'-(2-methyl-6-propan-2-ylphenyl)-N-(3-phenylpropyl)propanediamide
CID 108951208
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624
2,6,8-trimethyl-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 50765976

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide (CID 11902798) is 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide is Cc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)NCCCc2ccccc2)c(C)c1.
What is the InChIKey of 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is SKHOWWDVGDFHCV-NDEPHWFRSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-12-17(2)22(18(3)13-16)24-21(26)15-28(27)14-20(25)23-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,23,25)(H,24,26)/t28-/m0/s1.
What are the key properties of 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide?
2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 400.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 11902798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).