N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C25H26ClFN2O4S2 — CID 126416394

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26ClFN2O4S2/c1-2-33-22-11-13-23(14-12-22)35(31,32)29(21-9-7-20(27)8-10-21)17-25(30)28-15-16-34-18-19-5-3-4-6-24(19)26/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyQMZWHMYQIZURSD-UHFFFAOYSA-N
MW537.08 g/mol
LogP5.12
Rot. Bonds12

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 126416394) has the molecular formula C25H26ClFN2O4S2 and a molecular weight of 537.08 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID126416394
Molecular FormulaC25H26ClFN2O4S2
Molecular Weight537.08 g/mol
Exact Mass536.10
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26ClFN2O4S2/c1-2-33-22-11-13-23(14-12-22)35(31,32)29(21-9-7-20(27)8-10-21)17-25(30)28-15-16-34-18-19-5-3-4-6-24(19)26/h3-14H,2,15-18H2,1H3,(H,28,30)
InChIKeyQMZWHMYQIZURSD-UHFFFAOYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.12
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-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767
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
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 126412122
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
N-[3-(2-chlorophenyl)propyl]-2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 30228380
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880909

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 126416394) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2Cl)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is QMZWHMYQIZURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4S2/c1-2-33-22-11-13-23(14-12-22)35(31,32)29(21-9-7-20(27)8-10-21)17-25(30)28-15-16-34-18-19-5-3-4-6-24(19)26/h3-14H,2,15-18H2,1H3,(H,28,30).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 537.08 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 126416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).