N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

C25H32Cl2N2O2S — CID 132946122

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H32Cl2N2O2S/c1-4-6-15-28-25(31)23(5-2)29(17-20-21(26)8-7-9-22(20)27)24(30)14-16-32-19-12-10-18(3)11-13-19/h7-13,23H,4-6,14-17H2,1-3H3,(H,28,31)
InChIKeyDYJQZJFIJZDAGF-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.51
Rot. Bonds12

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (PubChem CID 132946122) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
PubChem CID132946122
Molecular FormulaC25H32Cl2N2O2S
Molecular Weight495.52 g/mol
Exact Mass494.16
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H32Cl2N2O2S/c1-4-6-15-28-25(31)23(5-2)29(17-20-21(26)8-7-9-22(20)27)24(30)14-16-32-19-12-10-18(3)11-13-19/h7-13,23H,4-6,14-17H2,1-3H3,(H,28,31)
InChIKeyDYJQZJFIJZDAGF-UHFFFAOYSA-N
XLogP6.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.51
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-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide 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

N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729875
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596752
2-[(2,6-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132676981
N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 132725520
2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132725417
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132721718
N-butyl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946123
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132986806
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (CID 132946122) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The InChIKey is DYJQZJFIJZDAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-4-6-15-28-25(31)23(5-2)29(17-20-21(26)8-7-9-22(20)27)24(30)14-16-32-19-12-10-18(3)11-13-19/h7-13,23H,4-6,14-17H2,1-3H3,(H,28,31).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide has a molecular weight of 495.52 g/mol, XLogP of 6.51, 12 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-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is sourced from PubChem (CID 132946122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).