2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

C21H23Cl3N2O2S — CID 132943824

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O2S/c1-3-25-21(28)14(2)26(13-15-4-5-17(23)12-19(15)24)20(27)10-11-29-18-8-6-16(22)7-9-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)
InChIKeyHHMHROGCHLWPRF-UHFFFAOYSA-N
MW473.85 g/mol
LogP5.68
Rot. Bonds9

About 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132943824) has the molecular formula C21H23Cl3N2O2S and a molecular weight of 473.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132943824
Molecular FormulaC21H23Cl3N2O2S
Molecular Weight473.85 g/mol
Exact Mass472.05
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O2S/c1-3-25-21(28)14(2)26(13-15-4-5-17(23)12-19(15)24)20(27)10-11-29-18-8-6-16(22)7-9-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28)
InChIKeyHHMHROGCHLWPRF-UHFFFAOYSA-N
XLogP5.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678084
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678082
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676022
4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502735
(2R)-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100691634
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132665951
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[(2,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propan-2-ylpropanamide
CID 132675284
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583952
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 132729858
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717206

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132943824) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is HHMHROGCHLWPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O2S/c1-3-25-21(28)14(2)26(13-15-4-5-17(23)12-19(15)24)20(27)10-11-29-18-8-6-16(22)7-9-18/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 473.85 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).