N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide

C23H28Cl2N2O2S — CID 132721724

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-4-14-26-23(29)17(2)27(16-18-7-5-6-8-21(18)25)22(28)13-15-30-20-11-9-19(24)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3,(H,26,29)
InChIKeyHXRSBEXRQYUONN-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.81
Rot. Bonds11

About N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide

N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 132721724) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
PubChem CID132721724
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-4-14-26-23(29)17(2)27(16-18-7-5-6-8-21(18)25)22(28)13-15-30-20-11-9-19(24)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3,(H,26,29)
InChIKeyHXRSBEXRQYUONN-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
N-butyl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946123
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678084
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100558343
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100558400
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502735
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132665951

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide (CID 132721724) is N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide?
The InChIKey is HXRSBEXRQYUONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-3-4-14-26-23(29)17(2)27(16-18-7-5-6-8-21(18)25)22(28)13-15-30-20-11-9-19(24)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3,(H,26,29).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 467.46 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 132721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).