N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

C23H28Cl2N2O2S — CID 132721718

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-5-13-26-23(29)17(3)27(14-19-20(24)7-6-8-21(19)25)22(28)15-30-18-11-9-16(2)10-12-18/h6-12,17H,4-5,13-15H2,1-3H3,(H,26,29)
InChIKeyVDFNJKOKYVRZEL-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.73
Rot. Bonds10

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (PubChem CID 132721718) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
PubChem CID132721718
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-4-5-13-26-23(29)17(3)27(14-19-20(24)7-6-8-21(19)25)22(28)15-30-18-11-9-16(2)10-12-18/h6-12,17H,4-5,13-15H2,1-3H3,(H,26,29)
InChIKeyVDFNJKOKYVRZEL-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.73
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-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 132671853
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100510081
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132707675
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132946122
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 100515175
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100735547
2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132725417
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (CID 132721718) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is VDFNJKOKYVRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-4-5-13-26-23(29)17(3)27(14-19-20(24)7-6-8-21(19)25)22(28)15-30-18-11-9-16(2)10-12-18/h6-12,17H,4-5,13-15H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 467.46 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 132721718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).