N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C23H20FN3O4S — CID 2971884

IUPACN-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O4S/c1-31-21-10-12-22(13-11-21)32(29,30)27(20-8-4-18(24)5-9-20)16-23(28)26-19-6-2-17(3-7-19)14-15-25/h2-13H,14,16H2,1H3,(H,26,28)
InChIKeyZLUOUIQIWIWNBW-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.73
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 2971884) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID2971884
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O4S/c1-31-21-10-12-22(13-11-21)32(29,30)27(20-8-4-18(24)5-9-20)16-23(28)26-19-6-2-17(3-7-19)14-15-25/h2-13H,14,16H2,1H3,(H,26,28)
InChIKeyZLUOUIQIWIWNBW-UHFFFAOYSA-N
XLogP3.73
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 1288778
N-(4-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1265878
N-(4-fluorophenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2279426
N-[4-(cyanomethyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30265378
N-[4-(diethylsulfamoyl)phenyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126348365
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43880636
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3952309
N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126414848
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519754
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 53280578
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 2971884) is N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is ZLUOUIQIWIWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-31-21-10-12-22(13-11-21)32(29,30)27(20-8-4-18(24)5-9-20)16-23(28)26-19-6-2-17(3-7-19)14-15-25/h2-13H,14,16H2,1H3,(H,26,28).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 453.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2971884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).