3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide

C15H13F2N3O2S — CID 71871110

IUPAC3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCCc1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O2S/c16-12-2-1-10(14(17)8-12)5-6-20-15-4-3-13(23(19,21)22)7-11(15)9-18/h1-4,7-8,20H,5-6H2,(H2,19,21,22)
InChIKeyQKLIBWFFAQNBEO-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.14
Rot. Bonds5

About 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide

3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide (PubChem CID 71871110) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
PubChem CID71871110
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCCc1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3O2S/c16-12-2-1-10(14(17)8-12)5-6-20-15-4-3-13(23(19,21)22)7-11(15)9-18/h1-4,7-8,20H,5-6H2,(H2,19,21,22)
InChIKeyQKLIBWFFAQNBEO-UHFFFAOYSA-N
XLogP2.14
TPSA95.98 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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide (CID 71871110) is 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1NCCc1ccc(F)cc1F.
What is the InChIKey of 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide?
The InChIKey is QKLIBWFFAQNBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c16-12-2-1-10(14(17)8-12)5-6-20-15-4-3-13(23(19,21)22)7-11(15)9-18/h1-4,7-8,20H,5-6H2,(H2,19,21,22).
What are the key properties of 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide?
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide has a molecular weight of 337.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 71871110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).