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

C28H34N2O7S2 — CID 126172607

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H34N2O7S2/c1-20-6-8-21(9-7-20)19-38-15-14-29-28(31)18-30(24-16-22(34-2)10-12-25(24)35-3)39(32,33)23-11-13-26(36-4)27(17-23)37-5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,29,31)
InChIKeyDRAREJGYFLERDY-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.27
Rot. Bonds14

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

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126172607) 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-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126172607
Molecular FormulaC28H34N2O7S2
Molecular Weight574.72 g/mol
Exact Mass574.18
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H34N2O7S2/c1-20-6-8-21(9-7-20)19-38-15-14-29-28(31)18-30(24-16-22(34-2)10-12-25(24)35-3)39(32,33)23-11-13-26(36-4)27(17-23)37-5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,29,31)
InChIKeyDRAREJGYFLERDY-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-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51344354
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345499
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 53279863
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30215340
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898277

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 126172607) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)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-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is DRAREJGYFLERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7S2/c1-20-6-8-21(9-7-20)19-38-15-14-29-28(31)18-30(24-16-22(34-2)10-12-25(24)35-3)39(32,33)23-11-13-26(36-4)27(17-23)37-5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,29,31).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-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-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126172607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).