N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide

C17H16FN3O3S — CID 113072167

IUPACN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1cccc(F)c1)c1ccccc1C#N
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-8-3-2-5-14(16)12-19)10-9-20-17(22)13-6-4-7-15(18)11-13/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyJALVTVBDBOEEFB-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide

N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide (PubChem CID 113072167) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
PubChem CID113072167
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC NameN-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
SMILESCS(=O)(=O)N(CCNC(=O)c1cccc(F)c1)c1ccccc1C#N
InChIInChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-8-3-2-5-14(16)12-19)10-9-20-17(22)13-6-4-7-15(18)11-13/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyJALVTVBDBOEEFB-UHFFFAOYSA-N
XLogP1.89
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-difluoro-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113071824
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113072191
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
CID 113072200
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113069673
1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113072205
3-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]ethyl]benzamide
CID 113072535
3-methoxy-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068540
3-fluoro-N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]benzamide
CID 113070752
3-fluoro-N-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]benzamide
CID 113069555
3-fluoro-N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]benzamide
CID 113066895
N-[2-(2-chloro-N-methylsulfonylanilino)ethyl]-3-methoxybenzamide
CID 113069819
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 113069197

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide (CID 113072167) is N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide is CS(=O)(=O)N(CCNC(=O)c1cccc(F)c1)c1ccccc1C#N.
What is the InChIKey of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide?
The InChIKey is JALVTVBDBOEEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-25(23,24)21(16-8-3-2-5-14(16)12-19)10-9-20-17(22)13-6-4-7-15(18)11-13/h2-8,11H,9-10H2,1H3,(H,20,22).
What are the key properties of N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide?
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide has a molecular weight of 361.40 g/mol, XLogP of 1.89, 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]-3-fluorobenzamide is sourced from PubChem (CID 113072167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).