N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide

C17H14F3N3O3S — CID 113072191

IUPACN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccccc1C#N
InChIInChI=1S/C17H14F3N3O3S/c1-27(25,26)23(14-5-3-2-4-11(14)10-21)9-8-22-17(24)12-6-7-13(18)16(20)15(12)19/h2-7H,8-9H2,1H3,(H,22,24)
InChIKeyWOJPPTRJLYSTBB-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.17
Rot. Bonds6

About N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide

N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 113072191) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID113072191
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC NameN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccccc1C#N
InChIInChI=1S/C17H14F3N3O3S/c1-27(25,26)23(14-5-3-2-4-11(14)10-21)9-8-22-17(24)12-6-7-13(18)16(20)15(12)19/h2-7H,8-9H2,1H3,(H,22,24)
InChIKeyWOJPPTRJLYSTBB-UHFFFAOYSA-N
XLogP2.17
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113072167
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
CID 113072200
1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113072205
2-methyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068533
N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
CID 113146730
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113069673
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-2-fluorobenzamide
CID 113068977
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]thiophene-2-carboxamide
CID 113069660
2-chloro-6-fluoro-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068562
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069700
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113069707
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]-2-methylbenzamide
CID 113069169

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide (CID 113072191) is N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide is CS(=O)(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccccc1C#N.
What is the InChIKey of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is WOJPPTRJLYSTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-27(25,26)23(14-5-3-2-4-11(14)10-21)9-8-22-17(24)12-6-7-13(18)16(20)15(12)19/h2-7H,8-9H2,1H3,(H,22,24).
What are the key properties of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 397.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113072191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).