N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C23H22ClFN2O4S2 — CID 126412632

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-3-31-22-7-5-4-6-21(22)27(33(29,30)18-11-9-17(32-2)10-12-18)15-23(28)26-16-8-13-20(25)19(24)14-16/h4-14H,3,15H2,1-2H3,(H,26,28)
InChIKeyJUPBAKAPVCAVOC-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.43
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 126412632) has the molecular formula C23H22ClFN2O4S2 and a molecular weight of 509.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID126412632
Molecular FormulaC23H22ClFN2O4S2
Molecular Weight509.02 g/mol
Exact Mass508.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-3-31-22-7-5-4-6-21(22)27(33(29,30)18-11-9-17(32-2)10-12-18)15-23(28)26-16-8-13-20(25)19(24)14-16/h4-14H,3,15H2,1-2H3,(H,26,28)
InChIKeyJUPBAKAPVCAVOC-UHFFFAOYSA-N
XLogP5.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415213
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
N-(3-chlorophenyl)-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126133689
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415342
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034182
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519780
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 126183320
N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898903
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 126190753

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 126412632) is N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is JUPBAKAPVCAVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S2/c1-3-31-22-7-5-4-6-21(22)27(33(29,30)18-11-9-17(32-2)10-12-18)15-23(28)26-16-8-13-20(25)19(24)14-16/h4-14H,3,15H2,1-2H3,(H,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 509.02 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126412632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).