3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide

C19H21N3O3S — CID 113146886

IUPAC3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C19H21N3O3S/c1-14-6-4-9-18(15(14)2)21-19(23)10-11-22(26(3,24)25)17-8-5-7-16(12-17)13-20/h4-9,12H,10-11H2,1-3H3,(H,21,23)
InChIKeyXJTSSDABJKQNRY-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.97
Rot. Bonds6

About 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide

3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide (PubChem CID 113146886) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
PubChem CID113146886
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C19H21N3O3S/c1-14-6-4-9-18(15(14)2)21-19(23)10-11-22(26(3,24)25)17-8-5-7-16(12-17)13-20/h4-9,12H,10-11H2,1-3H3,(H,21,23)
InChIKeyXJTSSDABJKQNRY-UHFFFAOYSA-N
XLogP2.97
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyano-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 113146908
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-(3-acetyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113145356
3-(N-acetyl-3-cyanoanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113134925
N-(2,3-dimethylphenyl)-3-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 113144630
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113146899
3-(4-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113147040
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
2-(3-cyano-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 51333753
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
N-(3-cyanophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953919
N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
CID 113143286

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide?
The IUPAC name of 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide (CID 113146886) is 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide?
The canonical SMILES for 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide is Cc1cccc(NC(=O)CCN(c2cccc(C#N)c2)S(C)(=O)=O)c1C.
What is the InChIKey of 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide?
The InChIKey is XJTSSDABJKQNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-6-4-9-18(15(14)2)21-19(23)10-11-22(26(3,24)25)17-8-5-7-16(12-17)13-20/h4-9,12H,10-11H2,1-3H3,(H,21,23).
What are the key properties of 3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide?
3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.97, 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-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 113146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).