2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C22H30N2O5S2 — CID 30220896

IUPAC2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSCc2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O5S2/c1-17-7-5-8-18(13-17)16-30-12-6-11-23-22(25)15-24(31(4,26)27)20-14-19(28-2)9-10-21(20)29-3/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,23,25)
InChIKeyOOFHCBLINLCSND-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.22
Rot. Bonds12

About 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30220896) has the molecular formula C22H30N2O5S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30220896
Molecular FormulaC22H30N2O5S2
Molecular Weight466.63 g/mol
Exact Mass466.16
IUPAC Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSCc2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O5S2/c1-17-7-5-8-18(13-17)16-30-12-6-11-23-22(25)15-24(31(4,26)27)20-14-19(28-2)9-10-21(20)29-3/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,23,25)
InChIKeyOOFHCBLINLCSND-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223677
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897442
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220878
N-benzyl-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1102401

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30220896) is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCCCSCc2cccc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is OOFHCBLINLCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S2/c1-17-7-5-8-18(13-17)16-30-12-6-11-23-22(25)15-24(31(4,26)27)20-14-19(28-2)9-10-21(20)29-3/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,23,25).
What are the key properties of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 466.63 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).