N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide

C21H30N4O4S — CID 56577959

IUPACN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c1-2-17-30(28,29)23-18-11-15-24(16-12-18)20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18,23H,2,6,9-12,14-17H2,1H3
InChIKeyNMJNBLRQFBCYLS-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.03
Rot. Bonds10

About N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide

N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide (PubChem CID 56577959) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
PubChem CID56577959
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C21H30N4O4S/c1-2-17-30(28,29)23-18-11-15-24(16-12-18)20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18,23H,2,6,9-12,14-17H2,1H3
InChIKeyNMJNBLRQFBCYLS-UHFFFAOYSA-N
XLogP2.03
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide with MolForge

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Related Compounds

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-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
N-[1-(3-phenylpropanoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108566076
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
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-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide?
The IUPAC name of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide (CID 56577959) is N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide is CCCS(=O)(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide?
The InChIKey is NMJNBLRQFBCYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-2-17-30(28,29)23-18-11-15-24(16-12-18)20(26)9-10-21(27)25(14-6-13-22)19-7-4-3-5-8-19/h3-5,7-8,18,23H,2,6,9-12,14-17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide?
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide has a molecular weight of 434.56 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide is sourced from PubChem (CID 56577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).