N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide

C20H23N3O3S — CID 113146850

IUPACN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C20H23N3O3S/c1-3-22(16-17-8-5-4-6-9-17)20(24)12-13-23(27(2,25)26)19-11-7-10-18(14-19)15-21/h4-11,14H,3,12-13,16H2,1-2H3
InChIKeyLHKBKGCYPFQCKO-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.76
Rot. Bonds8

About N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide

N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide (PubChem CID 113146850) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
PubChem CID113146850
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN(c1cccc(C#N)c1)S(C)(=O)=O
InChIInChI=1S/C20H23N3O3S/c1-3-22(16-17-8-5-4-6-9-17)20(24)12-13-23(27(2,25)26)19-11-7-10-18(14-19)15-21/h4-11,14H,3,12-13,16H2,1-2H3
InChIKeyLHKBKGCYPFQCKO-UHFFFAOYSA-N
XLogP2.76
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113146866
3-(N-acetyl-3-cyanoanilino)-N-benzyl-N-ethylpropanamide
CID 113134868
N-benzyl-3-(3,4-difluoro-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113147230
N-benzyl-3-(2,3-dimethyl-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113142592
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 43020569
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
N-benzyl-2-(3-cyanophenoxy)-N-ethylacetamide
CID 7964477
N-benzyl-2-(3-cyanoanilino)-N-ethylacetamide
CID 32899277
N-benzyl-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-ethylacetamide
CID 113153950
N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide
CID 78881193
3-(N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113141498
N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113146833

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide?
The IUPAC name of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide (CID 113146850) is N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide.
What is the SMILES notation for N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide?
The canonical SMILES for N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide is CCN(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-ethylpropanamide?
The InChIKey is LHKBKGCYPFQCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-22(16-17-8-5-4-6-9-17)20(24)12-13-23(27(2,25)26)19-11-7-10-18(14-19)15-21/h4-11,14H,3,12-13,16H2,1-2H3.
What are the key properties of N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide?
N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide has a molecular weight of 385.49 g/mol, XLogP of 2.76, 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-ethylpropanamide is sourced from PubChem (CID 113146850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).