(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C22H28N2O3S — CID 1412138

IUPAC(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CS[C@H](C)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H28N2O3S/c1-6-27-19-10-8-7-9-18(19)23-20(25)13-28-17(5)22(26)24-21-15(3)11-14(2)12-16(21)4/h7-12,17H,6,13H2,1-5H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyZCFISUPQQLJZFB-QGZVFWFLSA-N
MW400.54 g/mol
LogP4.71
Rot. Bonds8

About (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 1412138) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID1412138
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CS[C@H](C)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H28N2O3S/c1-6-27-19-10-8-7-9-18(19)23-20(25)13-28-17(5)22(26)24-21-15(3)11-14(2)12-16(21)4/h7-12,17H,6,13H2,1-5H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyZCFISUPQQLJZFB-QGZVFWFLSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 1412115
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 1412136
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 1412146
(2R)-N-(2,6-diethylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7731733
N-(2,5-dimethylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639859
N-(2-ethoxyphenyl)-2-(2-methylphenyl)sulfanylpropanamide
CID 60561490
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 7730463
N-(2-ethoxyphenyl)-2,4,6-trimethylbenzamide
CID 17060500
(2R)-N-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 42583664
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8607141
N-(2-ethoxyphenyl)-2-(3-methylbutylamino)acetamide
CID 109005835

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 1412138) is (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is CCOc1ccccc1NC(=O)CS[C@H](C)C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is ZCFISUPQQLJZFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-6-27-19-10-8-7-9-18(19)23-20(25)13-28-17(5)22(26)24-21-15(3)11-14(2)12-16(21)4/h7-12,17H,6,13H2,1-5H3,(H,23,25)(H,24,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 400.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 1412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).