N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C25H28N2O3S3 — CID 51344981

IUPACN-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N2O3S3/c1-20-8-10-22(11-9-20)27(33(29,30)24-14-12-23(31-2)13-15-24)18-25(28)26-16-17-32-19-21-6-4-3-5-7-21/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyWMXDRJYETAHEJD-UHFFFAOYSA-N
MW500.71 g/mol
LogP4.96
Rot. Bonds11

About N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 51344981) has the molecular formula C25H28N2O3S3 and a molecular weight of 500.71 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID51344981
Molecular FormulaC25H28N2O3S3
Molecular Weight500.71 g/mol
Exact Mass500.13
IUPAC NameN-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N2O3S3/c1-20-8-10-22(11-9-20)27(33(29,30)24-14-12-23(31-2)13-15-24)18-25(28)26-16-17-32-19-21-6-4-3-5-7-21/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyWMXDRJYETAHEJD-UHFFFAOYSA-N
XLogP4.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.96
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-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 28589449
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
N-[2-(N-methylanilino)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30228167
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
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033059
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126196981
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 51344981) is N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is WMXDRJYETAHEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S3/c1-20-8-10-22(11-9-20)27(33(29,30)24-14-12-23(31-2)13-15-24)18-25(28)26-16-17-32-19-21-6-4-3-5-7-21/h3-15H,16-19H2,1-2H3,(H,26,28).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 500.71 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 51344981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).