N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide

C25H28N2O3S2 — CID 126033059

IUPACN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S2/c1-20-12-14-24(15-13-20)32(29,30)27(23-10-4-3-5-11-23)18-25(28)26-16-17-31-19-22-9-7-6-8-21(22)2/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyRPKATUPOKMIQME-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.55
Rot. Bonds10

About N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide

N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126033059) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126033059
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S2/c1-20-12-14-24(15-13-20)32(29,30)27(23-10-4-3-5-11-23)18-25(28)26-16-17-31-19-22-9-7-6-8-21(22)2/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyRPKATUPOKMIQME-UHFFFAOYSA-N
XLogP4.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.55
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-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031178
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035232
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17052640
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035393

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126033059) is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is RPKATUPOKMIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-20-12-14-24(15-13-20)32(29,30)27(23-10-4-3-5-11-23)18-25(28)26-16-17-31-19-22-9-7-6-8-21(22)2/h3-15H,16-19H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 468.64 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126033059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).