4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide

C17H14F3N3O3S — CID 34298929

IUPAC4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)13-4-6-14(7-5-13)23-16(24)12-2-8-15(9-3-12)27(25,26)22-11-1-10-21/h2-9,22H,1,11H2,(H,23,24)
InChIKeyJMXYXRDCKUHIFK-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.15
Rot. Bonds6

About 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 34298929) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID34298929
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)13-4-6-14(7-5-13)23-16(24)12-2-8-15(9-3-12)27(25,26)22-11-1-10-21/h2-9,22H,1,11H2,(H,23,24)
InChIKeyJMXYXRDCKUHIFK-UHFFFAOYSA-N
XLogP3.15
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.15
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-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 33371496
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 37175902
4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304039
4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887
4-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26701623
N-but-3-ynyl-4-(trifluoromethyl)benzenesulfonamide
CID 90538003
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
CID 55729597
4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide (CID 34298929) is 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JMXYXRDCKUHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)13-4-6-14(7-5-13)23-16(24)12-2-8-15(9-3-12)27(25,26)22-11-1-10-21/h2-9,22H,1,11H2,(H,23,24).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 397.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 34298929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).