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

C20H24Cl2N2O4S2 — CID 30266562

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O4S2/c1-3-28-17-6-4-5-16(12-17)24(30(2,26)27)13-20(25)23-9-10-29-14-15-7-8-18(21)19(22)11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,25)
InChIKeyGKXFOCIDBIBJDU-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.21
Rot. Bonds11

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

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30266562) has the molecular formula C20H24Cl2N2O4S2 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
PubChem CID30266562
Molecular FormulaC20H24Cl2N2O4S2
Molecular Weight491.46 g/mol
Exact Mass490.06
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
SMILESCCOc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24Cl2N2O4S2/c1-3-28-17-6-4-5-16(12-17)24(30(2,26)27)13-20(25)23-9-10-29-14-15-7-8-18(21)19(22)11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,25)
InChIKeyGKXFOCIDBIBJDU-UHFFFAOYSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30301137
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 126035068
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271635
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-(2,3-dichlorophenyl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30270996
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide (CID 30266562) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide is CCOc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is GKXFOCIDBIBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S2/c1-3-28-17-6-4-5-16(12-17)24(30(2,26)27)13-20(25)23-9-10-29-14-15-7-8-18(21)19(22)11-15/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 491.46 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30266562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).