2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C27H32N2O3S2 — CID 30229583

IUPAC2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-3-23-14-16-25(17-15-23)29(34(31,32)26-8-5-4-6-9-26)20-27(30)28-18-7-19-33-21-24-12-10-22(2)11-13-24/h4-6,8-17H,3,7,18-21H2,1-2H3,(H,28,30)
InChIKeyOXHHRBIFZRPMEX-UHFFFAOYSA-N
MW496.70 g/mol
LogP5.19
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30229583) has the molecular formula C27H32N2O3S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30229583
Molecular FormulaC27H32N2O3S2
Molecular Weight496.70 g/mol
Exact Mass496.19
IUPAC Name2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-3-23-14-16-25(17-15-23)29(34(31,32)26-8-5-4-6-9-26)20-27(30)28-18-7-19-33-21-24-12-10-22(2)11-13-24/h4-6,8-17H,3,7,18-21H2,1-2H3,(H,28,30)
InChIKeyOXHHRBIFZRPMEX-UHFFFAOYSA-N
XLogP5.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126413358
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126196981
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30229583) is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is CCc1ccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is OXHHRBIFZRPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S2/c1-3-23-14-16-25(17-15-23)29(34(31,32)26-8-5-4-6-9-26)20-27(30)28-18-7-19-33-21-24-12-10-22(2)11-13-24/h4-6,8-17H,3,7,18-21H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 496.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30229583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).