N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide

C23H20Cl2F2N2O3S2 — CID 43899710

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2F2N2O3S2/c24-21-10-1-16(13-22(21)25)15-33-12-11-28-23(30)14-29(19-6-2-17(26)3-7-19)34(31,32)20-8-4-18(27)5-9-20/h1-10,13H,11-12,14-15H2,(H,28,30)
InChIKeyIZIDRNOSQLNWJX-UHFFFAOYSA-N
MW545.46 g/mol
LogP5.52
Rot. Bonds10

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 43899710) has the molecular formula C23H20Cl2F2N2O3S2 and a molecular weight of 545.46 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID43899710
Molecular FormulaC23H20Cl2F2N2O3S2
Molecular Weight545.46 g/mol
Exact Mass544.03
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2F2N2O3S2/c24-21-10-1-16(13-22(21)25)15-33-12-11-28-23(30)14-29(19-6-2-17(26)3-7-19)34(31,32)20-8-4-18(27)5-9-20/h1-10,13H,11-12,14-15H2,(H,28,30)
InChIKeyIZIDRNOSQLNWJX-UHFFFAOYSA-N
XLogP5.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 55.52
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-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881883
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881370
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126173213
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880909
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43882139
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43899247
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344999
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 43899710) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is IZIDRNOSQLNWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2O3S2/c24-21-10-1-16(13-22(21)25)15-33-12-11-28-23(30)14-29(19-6-2-17(26)3-7-19)34(31,32)20-8-4-18(27)5-9-20/h1-10,13H,11-12,14-15H2,(H,28,30).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 545.46 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43899710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).