4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide

C15H13F2N3O2S — CID 51101942

IUPAC4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C15H13F2N3O2S/c1-19-23(21,22)12-4-2-10(3-5-12)9-20-15-13(16)6-11(8-18)7-14(15)17/h2-7,19-20H,9H2,1H3
InChIKeyRSJSMPFTROKHEG-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.36
Rot. Bonds5

About 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide

4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide (PubChem CID 51101942) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
PubChem CID51101942
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2c(F)cc(C#N)cc2F)cc1
InChIInChI=1S/C15H13F2N3O2S/c1-19-23(21,22)12-4-2-10(3-5-12)9-20-15-13(16)6-11(8-18)7-14(15)17/h2-7,19-20H,9H2,1H3
InChIKeyRSJSMPFTROKHEG-UHFFFAOYSA-N
XLogP2.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide (CID 51101942) is 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CNc2c(F)cc(C#N)cc2F)cc1.
What is the InChIKey of 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide?
The InChIKey is RSJSMPFTROKHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c1-19-23(21,22)12-4-2-10(3-5-12)9-20-15-13(16)6-11(8-18)7-14(15)17/h2-7,19-20H,9H2,1H3.
What are the key properties of 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide?
4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide has a molecular weight of 337.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 51101942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).