CHEMBL86997
C₁₆H₁₈N₂O₅S·350.400 g/mol·CID 2800759
IUPAC: N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3,4-dimethoxybenzenesulfonamide
Also known as: Oprea1_669572, MLS000849779, SCHEMBL7420647, HMS2789E10, BDBM50216267 (+4 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
350.400g/mol
Exact Mass
350.093643Da
Monoisotopic Mass
350.093643Da
XLogP
1.3
Polar Surface Area
101.0Ų
Complexity
538
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
7
Rotatable Bonds
8
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 350.4 g/mol
MW ≤ 500
✓ 1.3
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C16H18N2O5S/c1-21-15-7-6-14(11-16(15)22-2)24(19,20)18(9-4-8-17)12-13-5-3-10-23-13/h3,5-7,10-11H,4,9,12H2,1-2H3
Isomers8 compounds with formula C₁₆H₁₈N₂O₅S
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6869 · 350.4 g/mol
3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 4731 · 350.4 g/mol
N-hydroxy-2-[2-hydroxyethyl-(4-phenylphenyl)sulfonylamino]acetamide
CID 24178109 · 350.4 g/mol
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 120720 · 350.4 g/mol
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxyacetamide
CID 10594000 · 350.4 g/mol
2-amino-N-hydroxy-2-methyl-3-(4-phenoxyphenyl)sulfonylpropanamide
CID 9841323 · 350.4 g/mol
2-(4-ethoxyphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 1193007 · 350.4 g/mol
N-[(E)-(2,3,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5348459 · 350.4 g/mol