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

C21H24N4O4S — CID 56506344

IUPACN'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H24N4O4S/c1-30(28,29)24-19-11-6-5-8-17(19)16-23-20(26)12-13-21(27)25(15-7-14-22)18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-13,15-16H2,1H3,(H,23,26)
InChIKeyHFAAKCQQTXAGCG-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.40
Rot. Bonds10

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

N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide (PubChem CID 56506344) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
PubChem CID56506344
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H24N4O4S/c1-30(28,29)24-19-11-6-5-8-17(19)16-23-20(26)12-13-21(27)25(15-7-14-22)18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-13,15-16H2,1H3,(H,23,26)
InChIKeyHFAAKCQQTXAGCG-UHFFFAOYSA-N
XLogP2.40
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
CID 56574675
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
CID 56515821
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505957

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide (CID 56506344) is N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide is CS(=O)(=O)Nc1ccccc1CNC(=O)CCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide?
The InChIKey is HFAAKCQQTXAGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-30(28,29)24-19-11-6-5-8-17(19)16-23-20(26)12-13-21(27)25(15-7-14-22)18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-13,15-16H2,1H3,(H,23,26).
What are the key properties of N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide has a molecular weight of 428.51 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56506344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).