N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H23Cl3N2O3S2 — CID 126411723

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl3N2O3S2/c1-17-5-8-21(9-6-17)34(31,32)29(20-7-10-22(26)23(27)14-20)15-24(30)28-11-12-33-16-18-3-2-4-19(25)13-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,30)
InChIKeyFGOBWAXPEFJYPM-UHFFFAOYSA-N
MW557.95 g/mol
LogP6.20
Rot. Bonds10

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

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126411723) has the molecular formula C24H23Cl3N2O3S2 and a molecular weight of 557.95 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID126411723
Molecular FormulaC24H23Cl3N2O3S2
Molecular Weight557.95 g/mol
Exact Mass556.02
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl3N2O3S2/c1-17-5-8-21(9-6-17)34(31,32)29(20-7-10-22(26)23(27)14-20)15-24(30)28-11-12-33-16-18-3-2-4-19(25)13-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,30)
InChIKeyFGOBWAXPEFJYPM-UHFFFAOYSA-N
XLogP6.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 56.20
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-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035232
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 28589449
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 43899710

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126411723) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is FGOBWAXPEFJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O3S2/c1-17-5-8-21(9-6-17)34(31,32)29(20-7-10-22(26)23(27)14-20)15-24(30)28-11-12-33-16-18-3-2-4-19(25)13-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,28,30).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 557.95 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126411723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).