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

C22H25Cl3N2O2S — CID 132678103

IUPAC2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-20(22(29)26-4-2)27(12-15-5-8-17(23)9-6-15)21(28)14-30-13-16-7-10-18(24)11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)
InChIKeyCCEHHLBWESXJFY-UHFFFAOYSA-N
MW487.88 g/mol
LogP5.82
Rot. Bonds10

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

2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide (PubChem CID 132678103) has the molecular formula C22H25Cl3N2O2S and a molecular weight of 487.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
PubChem CID132678103
Molecular FormulaC22H25Cl3N2O2S
Molecular Weight487.88 g/mol
Exact Mass486.07
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl3N2O2S/c1-3-20(22(29)26-4-2)27(12-15-5-8-17(23)9-6-15)21(28)14-30-13-16-7-10-18(24)11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29)
InChIKeyCCEHHLBWESXJFY-UHFFFAOYSA-N
XLogP5.82
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 ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733
2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132683393
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100707606
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624983
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738539
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671059
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
N-cyclopentyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622574

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide (CID 132678103) is 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
The InChIKey is CCEHHLBWESXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2S/c1-3-20(22(29)26-4-2)27(12-15-5-8-17(23)9-6-15)21(28)14-30-13-16-7-10-18(24)11-19(16)25/h5-11,20H,3-4,12-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide?
2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide has a molecular weight of 487.88 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132678103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).