3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide

C17H16FN3O3S — CID 113146899

IUPAC3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc(F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-4-2-3-13(11-16)12-19)10-9-17(22)20-15-7-5-14(18)6-8-15/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyDXFMVVWIFJMUAF-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.49
Rot. Bonds6

About 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide

3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide (PubChem CID 113146899) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
PubChem CID113146899
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)Nc1ccc(F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-4-2-3-13(11-16)12-19)10-9-17(22)20-15-7-5-14(18)6-8-15/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyDXFMVVWIFJMUAF-UHFFFAOYSA-N
XLogP2.49
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-(4-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113147040
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
3-(3-cyano-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 113146908
3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113146886
2-(3-cyano-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 25486951
N-(4-acetamidophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143636
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
N-(4-cyanophenyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141999
3-(3-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113141799
N-(4-acetamidophenyl)-3-(N-acetyl-3-cyanoanilino)propanamide
CID 113134968
N-(4-butan-2-ylphenyl)-2-(3-cyano-N-methylsulfonylanilino)acetamide
CID 17485358

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide (CID 113146899) is 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide is CS(=O)(=O)N(CCC(=O)Nc1ccc(F)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide?
The InChIKey is DXFMVVWIFJMUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-4-2-3-13(11-16)12-19)10-9-17(22)20-15-7-5-14(18)6-8-15/h2-8,11H,9-10H2,1H3,(H,20,22).
What are the key properties of 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide?
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide has a molecular weight of 361.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 113146899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).