N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide

C21H24N4O4S — CID 56516049

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H24N4O4S/c22-14-4-16-25(18-5-2-1-3-6-18)21(27)12-11-20(26)24-15-13-17-7-9-19(10-8-17)30(23,28)29/h1-3,5-10H,4,11-13,15-16H2,(H,24,26)(H2,23,28,29)
InChIKeyQIFFBPIWVWKMGD-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.72
Rot. Bonds10

About N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide (PubChem CID 56516049) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
PubChem CID56516049
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C21H24N4O4S/c22-14-4-16-25(18-5-2-1-3-6-18)21(27)12-11-20(26)24-15-13-17-7-9-19(10-8-17)30(23,28)29/h1-3,5-10H,4,11-13,15-16H2,(H,24,26)(H2,23,28,29)
InChIKeyQIFFBPIWVWKMGD-UHFFFAOYSA-N
XLogP1.72
TPSA133.36 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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
3-[(2-bromophenyl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 55482671
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
2-chloro-N-(2-cyanoethyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 82102631
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183
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'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide (CID 56516049) is N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide is N#CCCN(C(=O)CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide?
The InChIKey is QIFFBPIWVWKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c22-14-4-16-25(18-5-2-1-3-6-18)21(27)12-11-20(26)24-15-13-17-7-9-19(10-8-17)30(23,28)29/h1-3,5-10H,4,11-13,15-16H2,(H,24,26)(H2,23,28,29).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide has a molecular weight of 428.51 g/mol, XLogP of 1.72, 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'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide is sourced from PubChem (CID 56516049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).