2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C26H28Cl2N2O3S2 — CID 43894587

IUPAC2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19-7-9-25(10-8-19)35(32,33)30(24-15-22(27)14-23(28)16-24)17-26(31)29-11-4-12-34-18-21-6-3-5-20(2)13-21/h3,5-10,13-16H,4,11-12,17-18H2,1-2H3,(H,29,31)
InChIKeyDHOOXVSHAPWBKZ-UHFFFAOYSA-N
MW551.56 g/mol
LogP6.25
Rot. Bonds11

About 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43894587) has the molecular formula C26H28Cl2N2O3S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID43894587
Molecular FormulaC26H28Cl2N2O3S2
Molecular Weight551.56 g/mol
Exact Mass550.09
IUPAC Name2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19-7-9-25(10-8-19)35(32,33)30(24-15-22(27)14-23(28)16-24)17-26(31)29-11-4-12-34-18-21-6-3-5-20(2)13-21/h3,5-10,13-16H,4,11-12,17-18H2,1-2H3,(H,29,31)
InChIKeyDHOOXVSHAPWBKZ-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

2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43895084
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 28589449
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-pentylacetamide
CID 126317365

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43894587) is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is DHOOXVSHAPWBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3S2/c1-19-7-9-25(10-8-19)35(32,33)30(24-15-22(27)14-23(28)16-24)17-26(31)29-11-4-12-34-18-21-6-3-5-20(2)13-21/h3,5-10,13-16H,4,11-12,17-18H2,1-2H3,(H,29,31).
What are the key properties of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)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-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43894587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).