4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide

C18H16F3N3O4S — CID 33371496

IUPAC4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)12-28-16-5-2-1-4-15(16)24-17(25)13-6-8-14(9-7-13)29(26,27)23-11-3-10-22/h1-2,4-9,23H,3,11-12H2,(H,24,25)
InChIKeyXOOFMXQQHUZELH-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.07
Rot. Bonds8

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

4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 33371496) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID33371496
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)12-28-16-5-2-1-4-15(16)24-17(25)13-6-8-14(9-7-13)29(26,27)23-11-3-10-22/h1-2,4-9,23H,3,11-12H2,(H,24,25)
InChIKeyXOOFMXQQHUZELH-UHFFFAOYSA-N
XLogP3.07
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 37175902
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
2-cyano-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168520948
4-(2-cyanoethylsulfamoyl)-N-(2-thiophen-2-ylphenyl)benzamide
CID 55566246
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163
6-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 41369460
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-(ethylsulfamoyl)-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 55990432
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 56501680
3-bromo-4-methoxy-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 41369739
3-(methanesulfonamido)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 33370284
4-methyl-N-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 7220942

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 33371496) is 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is XOOFMXQQHUZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c19-18(20,21)12-28-16-5-2-1-4-15(16)24-17(25)13-6-8-14(9-7-13)29(26,27)23-11-3-10-22/h1-2,4-9,23H,3,11-12H2,(H,24,25).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 427.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 33371496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).