methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate

C19H20N2O5S — CID 68800951

IUPACmethyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(C)(C#N)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-19(13-20,21-27(23,24)12-15-6-4-3-5-7-15)14-26-17-10-8-16(9-11-17)18(22)25-2/h3-11,21H,12,14H2,1-2H3
InChIKeyURSMPMYVSWGWAI-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.25
Rot. Bonds8

About methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate

methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate (PubChem CID 68800951) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate
PubChem CID68800951
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(C)(C#N)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-19(13-20,21-27(23,24)12-15-6-4-3-5-7-15)14-26-17-10-8-16(9-11-17)18(22)25-2/h3-11,21H,12,14H2,1-2H3
InChIKeyURSMPMYVSWGWAI-UHFFFAOYSA-N
XLogP2.25
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-cyano-1-(4-imidazol-1-ylphenoxy)propan-2-yl]-1-phenylmethanesulfonamide
CID 68803254
N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide
CID 68799103
N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
CID 61123309
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
2-(benzylsulfonylamino)-3-(4-chlorophenoxy)-2-methylpropanamide
CID 58916978
methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate?
The IUPAC name of methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate (CID 68800951) is methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate?
The canonical SMILES for methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate is COC(=O)c1ccc(OCC(C)(C#N)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate?
The InChIKey is URSMPMYVSWGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-19(13-20,21-27(23,24)12-15-6-4-3-5-7-15)14-26-17-10-8-16(9-11-17)18(22)25-2/h3-11,21H,12,14H2,1-2H3.
What are the key properties of methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate?
methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzylsulfonylamino)-2-cyanopropoxy]benzoate is sourced from PubChem (CID 68800951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).