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

C25H28N2O4S2 — CID 51342980

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(33(2,29)30)22-12-14-24(15-13-22)31-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyKEWUMLZXOPVINH-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.60
Rot. Bonds11

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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 51342980) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
PubChem CID51342980
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCc1ccc(CSCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(33(2,29)30)22-12-14-24(15-13-22)31-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,26,28)
InChIKeyKEWUMLZXOPVINH-UHFFFAOYSA-N
XLogP4.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.60
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-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2929007
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263560
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 51342980) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is Cc1ccc(CSCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is KEWUMLZXOPVINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-20-8-10-21(11-9-20)19-32-17-16-26-25(28)18-27(33(2,29)30)22-12-14-24(15-13-22)31-23-6-4-3-5-7-23/h3-15H,16-19H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 51342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).