(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

C20H23ClN2O4S — CID 7730491

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-16-8-5-14(6-9-16)22-19(24)12-28-13(2)20(25)23-15-7-10-18(26-3)17(21)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyHAFYBQHWRPFBPH-ZDUSSCGKSA-N
MW422.93 g/mol
LogP4.45
Rot. Bonds9

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 7730491) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID7730491
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-16-8-5-14(6-9-16)22-19(24)12-28-13(2)20(25)23-15-7-10-18(26-3)17(21)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyHAFYBQHWRPFBPH-ZDUSSCGKSA-N
XLogP4.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 1412146
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 7730463
N-(3-chloro-4-methoxyphenyl)-2-(4-ethoxyphenyl)acetamide
CID 26823011
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
3-(3-chloro-4-methoxyanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039023
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353137
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-ethoxybenzamide
CID 8014586
N-(3-amino-4-methoxyphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 119419433

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide (CID 7730491) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is CCOc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is HAFYBQHWRPFBPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-27-16-8-5-14(6-9-16)22-19(24)12-28-13(2)20(25)23-15-7-10-18(26-3)17(21)11-15/h5-11,13H,4,12H2,1-3H3,(H,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 422.93 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 7730491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).