N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C22H28Cl2N2O3S2 — CID 100537167

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28Cl2N2O3S2/c1-16-11-17(2)13-19(12-16)26(31(3,28)29)9-4-5-22(27)25-8-10-30-15-18-6-7-20(23)21(24)14-18/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H,25,27)
InChIKeyASBYBLSGEXDHOT-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.21
Rot. Bonds11

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 100537167) has the molecular formula C22H28Cl2N2O3S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID100537167
Molecular FormulaC22H28Cl2N2O3S2
Molecular Weight503.52 g/mol
Exact Mass502.09
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28Cl2N2O3S2/c1-16-11-17(2)13-19(12-16)26(31(3,28)29)9-4-5-22(27)25-8-10-30-15-18-6-7-20(23)21(24)14-18/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H,25,27)
InChIKeyASBYBLSGEXDHOT-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)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

2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100509109
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 53288183
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288361
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367262
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30266562
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113142379
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100671561

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 100537167) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cc(C)cc(N(CCCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ASBYBLSGEXDHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3S2/c1-16-11-17(2)13-19(12-16)26(31(3,28)29)9-4-5-22(27)25-8-10-30-15-18-6-7-20(23)21(24)14-18/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H,25,27).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 503.52 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).