2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

C20H21Cl3N2O2S — CID 132676007

IUPAC2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H21Cl3N2O2S/c1-13(20(27)24-2)25(10-14-7-8-16(21)9-18(14)23)19(26)12-28-11-15-5-3-4-6-17(15)22/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyXOXCOKCZDLOAAP-UHFFFAOYSA-N
MW459.83 g/mol
LogP5.04
Rot. Bonds8

About 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132676007) has the molecular formula C20H21Cl3N2O2S and a molecular weight of 459.83 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132676007
Molecular FormulaC20H21Cl3N2O2S
Molecular Weight459.83 g/mol
Exact Mass458.04
IUPAC Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H21Cl3N2O2S/c1-13(20(27)24-2)25(10-14-7-8-16(21)9-18(14)23)19(26)12-28-11-15-5-3-4-6-17(15)22/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyXOXCOKCZDLOAAP-UHFFFAOYSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.83
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132671814
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132675457
2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192643
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132676901
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132663337
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725450
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132666445
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (CID 132676007) is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is XOXCOKCZDLOAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O2S/c1-13(20(27)24-2)25(10-14-7-8-16(21)9-18(14)23)19(26)12-28-11-15-5-3-4-6-17(15)22/h3-9,13H,10-12H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 459.83 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132676007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).