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

C26H30N2O3S3 — CID 30228198

IUPAC2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N2O3S3/c1-20-5-9-22(10-6-20)28(34(30,31)25-15-13-23(32-3)14-16-25)19-26(29)27-17-4-18-33-24-11-7-21(2)8-12-24/h5-16H,4,17-19H2,1-3H3,(H,27,29)
InChIKeyJZYNOWZPAKZQED-UHFFFAOYSA-N
MW514.74 g/mol
LogP5.52
Rot. Bonds11

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

2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30228198) 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-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30228198
Molecular FormulaC26H30N2O3S3
Molecular Weight514.74 g/mol
Exact Mass514.14
IUPAC Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N2O3S3/c1-20-5-9-22(10-6-20)28(34(30,31)25-15-13-23(32-3)14-16-25)19-26(29)27-17-4-18-33-24-11-7-21(2)8-12-24/h5-16H,4,17-19H2,1-3H3,(H,27,29)
InChIKeyJZYNOWZPAKZQED-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
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-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30249448
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30213817
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
N-[2-(N-methylanilino)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30228167
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30228198) is 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is JZYNOWZPAKZQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S3/c1-20-5-9-22(10-6-20)28(34(30,31)25-15-13-23(32-3)14-16-25)19-26(29)27-17-4-18-33-24-11-7-21(2)8-12-24/h5-16H,4,17-19H2,1-3H3,(H,27,29).
What are the key properties of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 514.74 g/mol, XLogP of 5.52, 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-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30228198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).