(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C19H20Cl2N2O2S — CID 9218135

IUPAC(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-12-3-7-16(8-4-12)23-18(24)11-26-13(2)19(25)22-10-14-5-6-15(20)9-17(14)21/h3-9,13H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyYKUFPOAMODGSQL-ZDUSSCGKSA-N
MW411.35 g/mol
LogP4.68
Rot. Bonds7

About (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 9218135) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID9218135
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-12-3-7-16(8-4-12)23-18(24)11-26-13(2)19(25)22-10-14-5-6-15(20)9-17(14)21/h3-9,13H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1
InChIKeyYKUFPOAMODGSQL-ZDUSSCGKSA-N
XLogP4.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9304932
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
CID 55587298
4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
CID 55669871
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 9218135) is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is YKUFPOAMODGSQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c1-12-3-7-16(8-4-12)23-18(24)11-26-13(2)19(25)22-10-14-5-6-15(20)9-17(14)21/h3-9,13H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 411.35 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 9218135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).