N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

C20H24Cl2N2O5S2 — CID 5047767

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H24Cl2N2O5S2/c1-28-18-7-5-15(11-19(18)29-2)24(31(3,26)27)12-20(25)23-8-9-30-13-14-4-6-16(21)17(22)10-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,25)
InChIKeyQFHGHKPCNHFZOC-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.83
Rot. Bonds11

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 5047767) has the molecular formula C20H24Cl2N2O5S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID5047767
Molecular FormulaC20H24Cl2N2O5S2
Molecular Weight507.46 g/mol
Exact Mass506.05
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H24Cl2N2O5S2/c1-28-18-7-5-15(11-19(18)29-2)24(31(3,26)27)12-20(25)23-8-9-30-13-14-4-6-16(21)17(22)10-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,25)
InChIKeyQFHGHKPCNHFZOC-UHFFFAOYSA-N
XLogP3.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide 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-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30266562
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342743
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51342792
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 43899710
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 126035068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 5047767) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is QFHGHKPCNHFZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O5S2/c1-28-18-7-5-15(11-19(18)29-2)24(31(3,26)27)12-20(25)23-8-9-30-13-14-4-6-16(21)17(22)10-14/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 507.46 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 5047767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).