2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C25H28N2O4S2 — CID 2250010

IUPAC2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(22-12-14-23(31-2)15-13-22)33(29,30)24-6-4-3-5-7-24/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyOVXAQQWQDIAAQD-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.25
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2250010) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2250010
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(22-12-14-23(31-2)15-13-22)33(29,30)24-6-4-3-5-7-24/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyOVXAQQWQDIAAQD-UHFFFAOYSA-N
XLogP4.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 2250010) is 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is OVXAQQWQDIAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(22-12-14-23(31-2)15-13-22)33(29,30)24-6-4-3-5-7-24/h3-15H,16-19H2,1-2H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2250010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).