N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide

C21H31N5O4S — CID 56516478

IUPACN-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H31N5O4S/c1-3-24(4-2)31(29,30)25-17-15-23(16-18-25)20(27)11-12-21(28)26(14-8-13-22)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-12,14-18H2,1-2H3
InChIKeyWFBYFXKRRGGNEC-UHFFFAOYSA-N
MW449.58 g/mol
LogP1.44
Rot. Bonds10

About N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide

N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (PubChem CID 56516478) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
PubChem CID56516478
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H31N5O4S/c1-3-24(4-2)31(29,30)25-17-15-23(16-18-25)20(27)11-12-21(28)26(14-8-13-22)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-12,14-18H2,1-2H3
InChIKeyWFBYFXKRRGGNEC-UHFFFAOYSA-N
XLogP1.44
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
CID 56505180
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524
tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
CID 56513571
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559
N-(2-cyanoethyl)-4-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-4-oxo-N-phenylbutanamide
CID 95323109

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide (CID 56516478) is N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is WFBYFXKRRGGNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-3-24(4-2)31(29,30)25-17-15-23(16-18-25)20(27)11-12-21(28)26(14-8-13-22)19-9-6-5-7-10-19/h5-7,9-10H,3-4,8,11-12,14-18H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide?
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 449.58 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).