N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C25H26Cl2N2O4S2 — CID 43881238

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-18-3-11-23(12-4-18)35(31,32)29(21-7-9-22(33-2)10-8-21)16-25(30)28-13-14-34-17-19-5-6-20(26)15-24(19)27/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyLNGHTVZWSXVQMP-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.56
Rot. Bonds11

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 43881238) has the molecular formula C25H26Cl2N2O4S2 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID43881238
Molecular FormulaC25H26Cl2N2O4S2
Molecular Weight553.53 g/mol
Exact Mass552.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-18-3-11-23(12-4-18)35(31,32)29(21-7-9-22(33-2)10-8-21)16-25(30)28-13-14-34-17-19-5-6-20(26)15-24(19)27/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyLNGHTVZWSXVQMP-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

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880679
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880909
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43899692
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 3962590
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17052640
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 43881238) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is LNGHTVZWSXVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S2/c1-18-3-11-23(12-4-18)35(31,32)29(21-7-9-22(33-2)10-8-21)16-25(30)28-13-14-34-17-19-5-6-20(26)15-24(19)27/h3-12,15H,13-14,16-17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)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 N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43881238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).