N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

C25H26Cl2N2O4S2 — CID 126030474

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-2-33-20-11-13-21(14-12-20)35(31,32)29(19-7-4-3-5-8-19)17-25(30)28-15-16-34-18-22-23(26)9-6-10-24(22)27/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyDZUKQZXSDKSQEJ-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.64
Rot. Bonds12

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126030474) has the molecular formula C25H26Cl2N2O4S2 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
PubChem CID126030474
Molecular FormulaC25H26Cl2N2O4S2
Molecular Weight553.53 g/mol
Exact Mass552.07
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C25H26Cl2N2O4S2/c1-2-33-20-11-13-21(14-12-20)35(31,32)29(19-7-4-3-5-8-19)17-25(30)28-15-16-34-18-22-23(26)9-6-10-24(22)27/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyDZUKQZXSDKSQEJ-UHFFFAOYSA-N
XLogP5.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.64
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-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033804
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
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-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126031798
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033274

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (CID 126030474) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2c(Cl)cccc2Cl)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is DZUKQZXSDKSQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S2/c1-2-33-20-11-13-21(14-12-20)35(31,32)29(19-7-4-3-5-8-19)17-25(30)28-15-16-34-18-22-23(26)9-6-10-24(22)27/h3-14H,2,15-18H2,1H3,(H,28,30).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 553.53 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).