2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C23H28Cl2N2O2S — CID 132676942

IUPAC2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-21(23(29)26-4-2)27(15-18-10-11-19(24)14-20(18)25)22(28)12-13-30-16-17-8-6-5-7-9-17/h5-11,14,21H,3-4,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyNILMQJASMPWJLC-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.56
Rot. Bonds11

About 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132676942) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132676942
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-21(23(29)26-4-2)27(15-18-10-11-19(24)14-20(18)25)22(28)12-13-30-16-17-8-6-5-7-9-17/h5-11,14,21H,3-4,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyNILMQJASMPWJLC-UHFFFAOYSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132677215
(2S)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100723150
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132676944
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678082
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100696482
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132654097
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100717397
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569619
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132676942) is 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is NILMQJASMPWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-3-21(23(29)26-4-2)27(15-18-10-11-19(24)14-20(18)25)22(28)12-13-30-16-17-8-6-5-7-9-17/h5-11,14,21H,3-4,12-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 467.46 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).