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

C27H32N2O4S2 — CID 30203029

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O4S2/c1-3-33-26-17-10-9-16-25(26)29(35(31,32)24-14-5-4-6-15-24)20-27(30)28-18-11-19-34-21-23-13-8-7-12-22(23)2/h4-10,12-17H,3,11,18-21H2,1-2H3,(H,28,30)
InChIKeyCNAIKNKOTJODFY-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.03
Rot. Bonds13

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

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30203029) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30203029
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O4S2/c1-3-33-26-17-10-9-16-25(26)29(35(31,32)24-14-5-4-6-15-24)20-27(30)28-18-11-19-34-21-23-13-8-7-12-22(23)2/h4-10,12-17H,3,11,18-21H2,1-2H3,(H,28,30)
InChIKeyCNAIKNKOTJODFY-UHFFFAOYSA-N
XLogP5.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.03
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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Related Compounds

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30250778
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51343405
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30242959
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033804
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-(2-propoxyphenyl)propyl]acetamide
CID 30203079
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30203029) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is CCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is CNAIKNKOTJODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-3-33-26-17-10-9-16-25(26)29(35(31,32)24-14-5-4-6-15-24)20-27(30)28-18-11-19-34-21-23-13-8-7-12-22(23)2/h4-10,12-17H,3,11,18-21H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 512.70 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30203029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).