2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

C26H30N2O3S3 — CID 28589449

IUPAC2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N2O3S3/c1-20-7-9-23(10-8-20)28(34(30,31)25-13-11-24(32-3)12-14-25)18-26(29)27-15-16-33-19-22-6-4-5-21(2)17-22/h4-14,17H,15-16,18-19H2,1-3H3,(H,27,29)
InChIKeyYWZPFZQOJVQNMA-UHFFFAOYSA-N
MW514.74 g/mol
LogP5.27
Rot. Bonds11

About 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 28589449) has the molecular formula C26H30N2O3S3 and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID28589449
Molecular FormulaC26H30N2O3S3
Molecular Weight514.74 g/mol
Exact Mass514.14
IUPAC Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N2O3S3/c1-20-7-9-23(10-8-20)28(34(30,31)25-13-11-24(32-3)12-14-25)18-26(29)27-15-16-33-19-22-6-4-5-21(2)17-22/h4-14,17H,15-16,18-19H2,1-3H3,(H,27,29)
InChIKeyYWZPFZQOJVQNMA-UHFFFAOYSA-N
XLogP5.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.27
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

N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 28589449) is 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is YWZPFZQOJVQNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S3/c1-20-7-9-23(10-8-20)28(34(30,31)25-13-11-24(32-3)12-14-25)18-26(29)27-15-16-33-19-22-6-4-5-21(2)17-22/h4-14,17H,15-16,18-19H2,1-3H3,(H,27,29).
What are the key properties of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 514.74 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 28589449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).