(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

C21H26N2O3S — CID 7730417

IUPAC(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-5-26-18-11-9-17(10-12-18)22-20(24)13-27-16(4)21(25)23-19-8-6-7-14(2)15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyDYXLJXOPQXCBBJ-INIZCTEOSA-N
MW386.52 g/mol
LogP4.40
Rot. Bonds8

About (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 7730417) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID7730417
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H26N2O3S/c1-5-26-18-11-9-17(10-12-18)22-20(24)13-27-16(4)21(25)23-19-8-6-7-14(2)15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyDYXLJXOPQXCBBJ-INIZCTEOSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 7730463
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1179845
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9288005
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 82180417
N-(2,3-dimethylphenyl)-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108968149
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730491
(2S)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 1412115
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133
(2S)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731527
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731528
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (CID 7730417) is (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is CCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is DYXLJXOPQXCBBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-26-18-11-9-17(10-12-18)22-20(24)13-27-16(4)21(25)23-19-8-6-7-14(2)15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,24)(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 386.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dimethylphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 7730417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).