4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide

C18H17F2N3O3S — CID 46591250

IUPAC4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H17F2N3O3S/c1-12(16-11-14(19)5-8-17(16)20)23-18(24)13-3-6-15(7-4-13)27(25,26)22-10-2-9-21/h3-8,11-12,22H,2,10H2,1H3,(H,23,24)
InChIKeyNDCMEXLKFDFFSV-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.65
Rot. Bonds7

About 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide (PubChem CID 46591250) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
PubChem CID46591250
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H17F2N3O3S/c1-12(16-11-14(19)5-8-17(16)20)23-18(24)13-3-6-15(7-4-13)27(25,26)22-10-2-9-21/h3-8,11-12,22H,2,10H2,1H3,(H,23,24)
InChIKeyNDCMEXLKFDFFSV-UHFFFAOYSA-N
XLogP2.65
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanoethylsulfamoyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
CID 78804741
N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
N-[1-(2,5-difluorophenyl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 46460775
4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8742825
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 56537065
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 55471877
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-propan-2-ylbenzamide
CID 109058149
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide (CID 46591250) is 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide is CC(NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1cc(F)ccc1F.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide?
The InChIKey is NDCMEXLKFDFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-12(16-11-14(19)5-8-17(16)20)23-18(24)13-3-6-15(7-4-13)27(25,26)22-10-2-9-21/h3-8,11-12,22H,2,10H2,1H3,(H,23,24).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide has a molecular weight of 393.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[1-(2,5-difluorophenyl)ethyl]benzamide is sourced from PubChem (CID 46591250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).