N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

C22H25N5O5S — CID 56513417

IUPACN-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C22H25N5O5S/c1-26(2)33(31,32)19-11-6-8-17(16-19)22(30)25-24-20(28)12-13-21(29)27(15-7-14-23)18-9-4-3-5-10-18/h3-6,8-11,16H,7,12-13,15H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyWEIADKKIJOBQAA-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.42
Rot. Bonds9

About N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (PubChem CID 56513417) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
PubChem CID56513417
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C22H25N5O5S/c1-26(2)33(31,32)19-11-6-8-17(16-19)22(30)25-24-20(28)12-13-21(29)27(15-7-14-23)18-9-4-3-5-10-18/h3-6,8-11,16H,7,12-13,15H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyWEIADKKIJOBQAA-UHFFFAOYSA-N
XLogP1.42
TPSA139.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 9473120
N-(2-cyanoethyl)-4-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56574815
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
CID 26997204
N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
CID 26850250
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (CID 56513417) is N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The InChIKey is WEIADKKIJOBQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-26(2)33(31,32)19-11-6-8-17(16-19)22(30)25-24-20(28)12-13-21(29)27(15-7-14-23)18-9-4-3-5-10-18/h3-6,8-11,16H,7,12-13,15H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide has a molecular weight of 471.54 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56513417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).