2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C26H28N2O5S2 — CID 126196981

IUPAC2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S2/c1-20-7-9-21(10-8-20)19-34-16-13-27-26(29)18-28(35(30,31)23-5-3-2-4-6-23)22-11-12-24-25(17-22)33-15-14-32-24/h2-12,17H,13-16,18-19H2,1H3,(H,27,29)
InChIKeyVWFVSJIRABKOTA-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.01
Rot. Bonds10

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126196981) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126196981
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S2/c1-20-7-9-21(10-8-20)19-34-16-13-27-26(29)18-28(35(30,31)23-5-3-2-4-6-23)22-11-12-24-25(17-22)33-15-14-32-24/h2-12,17H,13-16,18-19H2,1H3,(H,27,29)
InChIKeyVWFVSJIRABKOTA-UHFFFAOYSA-N
XLogP4.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 126196981) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(CSCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is VWFVSJIRABKOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-20-7-9-21(10-8-20)19-34-16-13-27-26(29)18-28(35(30,31)23-5-3-2-4-6-23)22-11-12-24-25(17-22)33-15-14-32-24/h2-12,17H,13-16,18-19H2,1H3,(H,27,29).
What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 512.65 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126196981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).