N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide

C10H12FN3O2S — CID 63674799

IUPACN-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc(F)cc1C#N
InChIInChI=1S/C10H12FN3O2S/c1-17(15,16)14-5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyBRVBQSIFVCLURD-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.66
Rot. Bonds5

About N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide

N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide (PubChem CID 63674799) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
PubChem CID63674799
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC NameN-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc(F)cc1C#N
InChIInChI=1S/C10H12FN3O2S/c1-17(15,16)14-5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3
InChIKeyBRVBQSIFVCLURD-UHFFFAOYSA-N
XLogP0.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.66
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

N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
N-[2-(2-cyano-4-fluoroanilino)ethyl]thiophene-2-sulfonamide
CID 133397458
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815174

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide (CID 63674799) is N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1ccc(F)cc1C#N.
What is the InChIKey of N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide?
The InChIKey is BRVBQSIFVCLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c1-17(15,16)14-5-4-13-10-3-2-9(11)6-8(10)7-12/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide?
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide has a molecular weight of 257.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 63674799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).