2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

C26H28Cl2N2O3S2 — CID 43894911

IUPAC2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19-7-13-23(14-8-19)35(32,33)30(25-6-3-5-24(28)20(25)2)17-26(31)29-15-4-16-34-18-21-9-11-22(27)12-10-21/h3,5-14H,4,15-18H2,1-2H3,(H,29,31)
InChIKeyHXVSDMAOMIANHH-UHFFFAOYSA-N
MW551.56 g/mol
LogP6.25
Rot. Bonds11

About 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43894911) has the molecular formula C26H28Cl2N2O3S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43894911
Molecular FormulaC26H28Cl2N2O3S2
Molecular Weight551.56 g/mol
Exact Mass550.09
IUPAC Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19-7-13-23(14-8-19)35(32,33)30(25-6-3-5-24(28)20(25)2)17-26(31)29-15-4-16-34-18-21-9-11-22(27)12-10-21/h3,5-14H,4,15-18H2,1-2H3,(H,29,31)
InChIKeyHXVSDMAOMIANHH-UHFFFAOYSA-N
XLogP6.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 56.25
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

N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216838
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343696
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343695
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243170
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43894911) is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is HXVSDMAOMIANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3S2/c1-19-7-13-23(14-8-19)35(32,33)30(25-6-3-5-24(28)20(25)2)17-26(31)29-15-4-16-34-18-21-9-11-22(27)12-10-21/h3,5-14H,4,15-18H2,1-2H3,(H,29,31).
What are the key properties of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 551.56 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43894911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).