N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide

C21H25N3O3S — CID 113146866

IUPACN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCN(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-17(2)23(16-18-8-5-4-6-9-18)21(25)12-13-24(28(3,26)27)20-11-7-10-19(14-20)15-22/h4-11,14,17H,12-13,16H2,1-3H3
InChIKeyMAPAHBNVIUAVNU-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.15
Rot. Bonds8

About N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide

N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide (PubChem CID 113146866) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
PubChem CID113146866
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCN(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-17(2)23(16-18-8-5-4-6-9-18)21(25)12-13-24(28(3,26)27)20-11-7-10-19(14-20)15-22/h4-11,14,17H,12-13,16H2,1-3H3
InChIKeyMAPAHBNVIUAVNU-UHFFFAOYSA-N
XLogP3.15
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113146850
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113072223
N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide
CID 78881193
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
N-benzyl-3-[methylsulfonyl(propyl)amino]-N-propan-2-ylpropanamide
CID 113135924
ethyl 2-(N-benzyl-3-cyanoanilino)propanoate
CID 142029964
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113072229
N-benzyl-3-[2-methylpropyl(methylsulfonyl)amino]-N-propan-2-ylpropanamide
CID 113136884
N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113146833
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113146899
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
3-(3-cyano-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113146886

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The IUPAC name of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide (CID 113146866) is N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide is CC(C)N(Cc1ccccc1)C(=O)CCN(c1cccc(C#N)c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
The InChIKey is MAPAHBNVIUAVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17(2)23(16-18-8-5-4-6-9-18)21(25)12-13-24(28(3,26)27)20-11-7-10-19(14-20)15-22/h4-11,14,17H,12-13,16H2,1-3H3.
What are the key properties of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide?
N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide has a molecular weight of 399.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 113146866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).