N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide

C20H25ClN2O4S2 — CID 2283477

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S2/c1-15-7-8-19(27-2)18(11-15)23(29(3,25)26)13-20(24)22-9-10-28-14-16-5-4-6-17(21)12-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyMEUNONKVANZZCJ-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.47
Rot. Bonds10

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 2283477) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
PubChem CID2283477
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H25ClN2O4S2/c1-15-7-8-19(27-2)18(11-15)23(29(3,25)26)13-20(24)22-9-10-28-14-16-5-4-6-17(21)12-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyMEUNONKVANZZCJ-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.47
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

N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
N-(2-tert-butylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 3969796
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2283290
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
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide (CID 2283477) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide is COc1ccc(C)cc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is MEUNONKVANZZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-15-7-8-19(27-2)18(11-15)23(29(3,25)26)13-20(24)22-9-10-28-14-16-5-4-6-17(21)12-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 457.02 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2283477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).