N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide

C18H15ClF3N3O4S — CID 37175902

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O4S/c19-13-4-7-16(29-11-18(20,21)22)15(10-13)25-17(26)12-2-5-14(6-3-12)30(27,28)24-9-1-8-23/h2-7,10,24H,1,9,11H2,(H,25,26)
InChIKeyBADVKMRXCUOXIT-UHFFFAOYSA-N
MW461.85 g/mol
LogP3.73
Rot. Bonds8

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide (PubChem CID 37175902) has the molecular formula C18H15ClF3N3O4S and a molecular weight of 461.85 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
PubChem CID37175902
Molecular FormulaC18H15ClF3N3O4S
Molecular Weight461.85 g/mol
Exact Mass461.04
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3N3O4S/c19-13-4-7-16(29-11-18(20,21)22)15(10-13)25-17(26)12-2-5-14(6-3-12)30(27,28)24-9-1-8-23/h2-7,10,24H,1,9,11H2,(H,25,26)
InChIKeyBADVKMRXCUOXIT-UHFFFAOYSA-N
XLogP3.73
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 53.73
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

4-(2-cyanoethylsulfamoyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 33371496
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 56501680
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-methylbenzamide
CID 24633180
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
N-(5-chloro-2-propoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 87047072
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 30473938
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56540594
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide (CID 37175902) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cc1.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The InChIKey is BADVKMRXCUOXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4S/c19-13-4-7-16(29-11-18(20,21)22)15(10-13)25-17(26)12-2-5-14(6-3-12)30(27,28)24-9-1-8-23/h2-7,10,24H,1,9,11H2,(H,25,26).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide has a molecular weight of 461.85 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide is sourced from PubChem (CID 37175902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).