N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide

C22H26N4O4S — CID 56506481

IUPACN'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O4S/c1-25(2)31(29,30)20-11-9-18(10-12-20)17-24-21(27)13-14-22(28)26(16-6-15-23)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,24,27)
InChIKeyJJXPOOIUCRWNNC-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.28
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide (PubChem CID 56506481) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
PubChem CID56506481
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O4S/c1-25(2)31(29,30)20-11-9-18(10-12-20)17-24-21(27)13-14-22(28)26(16-6-15-23)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,24,27)
InChIKeyJJXPOOIUCRWNNC-UHFFFAOYSA-N
XLogP2.28
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56513417
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
CID 56574675
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56512779
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
CID 56515821

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide (CID 56506481) is N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide is CN(C)S(=O)(=O)c1ccc(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide?
The InChIKey is JJXPOOIUCRWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-25(2)31(29,30)20-11-9-18(10-12-20)17-24-21(27)13-14-22(28)26(16-6-15-23)19-7-4-3-5-8-19/h3-5,7-12H,6,13-14,16-17H2,1-2H3,(H,24,27).
What are the key properties of N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide has a molecular weight of 442.54 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56506481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).