2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

C25H26Cl2N2O4S2 — CID 51344673

IUPAC2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H26Cl2N2O4S2/c1-18-3-10-22(11-4-18)35(31,32)29(21-9-12-24(33-2)23(27)15-21)16-25(30)28-13-14-34-17-19-5-7-20(26)8-6-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyDUZNYLIWQFWRKX-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.56
Rot. Bonds11

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

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51344673) has the molecular formula C25H26Cl2N2O4S2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51344673
Molecular FormulaC25H26Cl2N2O4S2
Molecular Weight553.53 g/mol
Exact Mass552.07
IUPAC Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H26Cl2N2O4S2/c1-18-3-10-22(11-4-18)35(31,32)29(21-9-12-24(33-2)23(27)15-21)16-25(30)28-13-14-34-17-19-5-7-20(26)8-6-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyDUZNYLIWQFWRKX-UHFFFAOYSA-N
XLogP5.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.56
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-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263518
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 43882120
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307425
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345499

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 51344673) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is DUZNYLIWQFWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S2/c1-18-3-10-22(11-4-18)35(31,32)29(21-9-12-24(33-2)23(27)15-21)16-25(30)28-13-14-34-17-19-5-7-20(26)8-6-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 553.53 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51344673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).