N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide

C21H25N3O3S — CID 113143286

IUPACN-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
SMILESCc1cccc(C(C)C)c1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-15(2)19-10-5-7-16(3)21(19)24(28(4,26)27)12-11-20(25)23-18-9-6-8-17(13-18)14-22/h5-10,13,15H,11-12H2,1-4H3,(H,23,25)
InChIKeyWGBQDOKJQTXJAO-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.78
Rot. Bonds7

About N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide

N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide (PubChem CID 113143286) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
PubChem CID113143286
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
SMILESCc1cccc(C(C)C)c1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-15(2)19-10-5-7-16(3)21(19)24(28(4,26)27)12-11-20(25)23-18-9-6-8-17(13-18)14-22/h5-10,13,15H,11-12H2,1-4H3,(H,23,25)
InChIKeyWGBQDOKJQTXJAO-UHFFFAOYSA-N
XLogP3.78
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)-N-phenylpropanamide
CID 113143277
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-(4-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113147040
3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113144165
3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113144095
3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113143288
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)acetamide
CID 113154527
3-[tert-butyl(methylsulfonyl)amino]-N-(3-cyanophenyl)propanamide
CID 113140951
N-cyclopentyl-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide
CID 113143249
3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113146886
N-(3-cyanophenyl)-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156973
N-(3-cyanophenyl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157677

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide (CID 113143286) is N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide is Cc1cccc(C(C)C)c1N(CCC(=O)Nc1cccc(C#N)c1)S(C)(=O)=O.
What is the InChIKey of N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide?
The InChIKey is WGBQDOKJQTXJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15(2)19-10-5-7-16(3)21(19)24(28(4,26)27)12-11-20(25)23-18-9-6-8-17(13-18)14-22/h5-10,13,15H,11-12H2,1-4H3,(H,23,25).
What are the key properties of N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide?
N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide has a molecular weight of 399.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)propanamide is sourced from PubChem (CID 113143286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).