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

C22H25Cl3N2O2S — CID 132678084

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-11-26-22(29)15(2)27(14-16-4-5-18(24)13-20(16)25)21(28)10-12-30-19-8-6-17(23)7-9-19/h4-9,13,15H,3,10-12,14H2,1-2H3,(H,26,29)
InChIKeyDDHGCIKZZQAGIB-UHFFFAOYSA-N
MW487.88 g/mol
LogP6.07
Rot. Bonds10

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

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132678084) has the molecular formula C22H25Cl3N2O2S and a molecular weight of 487.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132678084
Molecular FormulaC22H25Cl3N2O2S
Molecular Weight487.88 g/mol
Exact Mass486.07
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-11-26-22(29)15(2)27(14-16-4-5-18(24)13-20(16)25)21(28)10-12-30-19-8-6-17(23)7-9-19/h4-9,13,15H,3,10-12,14H2,1-2H3,(H,26,29)
InChIKeyDDHGCIKZZQAGIB-UHFFFAOYSA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502735
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583952
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676022
N-[(2,4-dichlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132654104
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
(2R)-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100691634
2-[(2,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propan-2-ylpropanamide
CID 132675284
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132675484
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678082
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132678084) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=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-propylpropanamide?
The InChIKey is DDHGCIKZZQAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2S/c1-3-11-26-22(29)15(2)27(14-16-4-5-18(24)13-20(16)25)21(28)10-12-30-19-8-6-17(23)7-9-19/h4-9,13,15H,3,10-12,14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 487.88 g/mol, XLogP of 6.07, 10 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-propylpropanamide is sourced from PubChem (CID 132678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).