3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

C22H14F2N2O4S — CID 24780296

IUPAC3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2c(F)cccc2F)c2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C22H14F2N2O4S/c23-20-5-2-6-21(24)19(20)12-26(16-8-7-15-13-30-22(27)18(15)10-16)31(28,29)17-4-1-3-14(9-17)11-25/h1-10H,12-13H2
InChIKeyNPZQQKWOCSYTOW-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.90
Rot. Bonds5

About 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide

3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (PubChem CID 24780296) has the molecular formula C22H14F2N2O4S and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
PubChem CID24780296
Molecular FormulaC22H14F2N2O4S
Molecular Weight440.43 g/mol
Exact Mass440.06
IUPAC Name3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2c(F)cccc2F)c2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C22H14F2N2O4S/c23-20-5-2-6-21(24)19(20)12-26(16-8-7-15-13-30-22(27)18(15)10-16)31(28,29)17-4-1-3-14(9-17)11-25/h1-10H,12-13H2
InChIKeyNPZQQKWOCSYTOW-UHFFFAOYSA-N
XLogP3.90
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide (CID 24780296) is 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)N(Cc2c(F)cccc2F)c2ccc3c(c2)C(=O)OC3)c1.
What is the InChIKey of 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
The InChIKey is NPZQQKWOCSYTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O4S/c23-20-5-2-6-21(24)19(20)12-26(16-8-7-15-13-30-22(27)18(15)10-16)31(28,29)17-4-1-3-14(9-17)11-25/h1-10H,12-13H2.
What are the key properties of 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide?
3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide has a molecular weight of 440.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 24780296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).