3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide

C18H18FN3O3S — CID 113146962

IUPAC3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H18FN3O3S/c1-26(24,25)22(17-8-4-14(12-20)5-9-17)11-10-18(23)21-13-15-2-6-16(19)7-3-15/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyVBJDZESZXZGPEM-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.17
Rot. Bonds7

About 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide

3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 113146962) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID113146962
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCc1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H18FN3O3S/c1-26(24,25)22(17-8-4-14(12-20)5-9-17)11-10-18(23)21-13-15-2-6-16(19)7-3-15/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyVBJDZESZXZGPEM-UHFFFAOYSA-N
XLogP2.17
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
3-(4-cyano-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 113146965
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
N-benzyl-2-(4-cyano-N-methylsulfonylanilino)acetamide
CID 113157361
3-(4-fluoro-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143520
3-(2,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 113146355
N-benzyl-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142800
3-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113143546
N-(4-cyanophenyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141999
3-(4-acetyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113145404
N-[(4-chlorophenyl)methyl]-3-(N-methylsulfonylanilino)propanamide
CID 113141459
3-(4-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146938

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide (CID 113146962) is 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide is CS(=O)(=O)N(CCC(=O)NCc1ccc(F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is VBJDZESZXZGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-26(24,25)22(17-8-4-14(12-20)5-9-17)11-10-18(23)21-13-15-2-6-16(19)7-3-15/h2-9H,10-11,13H2,1H3,(H,21,23).
What are the key properties of 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 375.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 113146962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).