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

C26H29ClN2O4S2 — CID 43892502

IUPAC2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O4S2/c1-2-33-25-16-9-8-15-24(25)29(35(31,32)22-12-4-3-5-13-22)19-26(30)28-17-10-18-34-20-21-11-6-7-14-23(21)27/h3-9,11-16H,2,10,17-20H2,1H3,(H,28,30)
InChIKeyHBHHHQCWMWEVLQ-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.37
Rot. Bonds13

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

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43892502) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43892502
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC Name2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O4S2/c1-2-33-25-16-9-8-15-24(25)29(35(31,32)22-12-4-3-5-13-22)19-26(30)28-17-10-18-34-20-21-11-6-7-14-23(21)27/h3-9,11-16H,2,10,17-20H2,1H3,(H,28,30)
InChIKeyHBHHHQCWMWEVLQ-UHFFFAOYSA-N
XLogP5.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.37
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-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033804
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2899413
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51343405
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898922
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-(2-propoxyphenyl)propyl]acetamide
CID 30203079

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43892502) is 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide is CCOc1ccccc1N(CC(=O)NCCCSCc1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is HBHHHQCWMWEVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-2-33-25-16-9-8-15-24(25)29(35(31,32)22-12-4-3-5-13-22)19-26(30)28-17-10-18-34-20-21-11-6-7-14-23(21)27/h3-9,11-16H,2,10,17-20H2,1H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 533.12 g/mol, XLogP of 5.37, 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-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43892502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).