2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

C28H34N2O7S2 — CID 126177944

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H34N2O7S2/c1-20-7-6-8-21(15-20)19-38-14-13-29-28(31)18-30(24-16-22(34-2)9-11-25(24)35-3)39(32,33)23-10-12-26(36-4)27(17-23)37-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,29,31)
InChIKeyCEZFDJPHLLHXCO-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.27
Rot. Bonds14

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126177944) has the molecular formula C28H34N2O7S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126177944
Molecular FormulaC28H34N2O7S2
Molecular Weight574.72 g/mol
Exact Mass574.18
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H34N2O7S2/c1-20-7-6-8-21(15-20)19-38-14-13-29-28(31)18-30(24-16-22(34-2)9-11-25(24)35-3)39(32,33)23-10-12-26(36-4)27(17-23)37-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,29,31)
InChIKeyCEZFDJPHLLHXCO-UHFFFAOYSA-N
XLogP4.27
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126191223
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897442
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898277
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132698078
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132757883
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 53279863

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 126177944) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is CEZFDJPHLLHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7S2/c1-20-7-6-8-21(15-20)19-38-14-13-29-28(31)18-30(24-16-22(34-2)9-11-25(24)35-3)39(32,33)23-10-12-26(36-4)27(17-23)37-5/h6-12,15-17H,13-14,18-19H2,1-5H3,(H,29,31).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 574.72 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).