(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

C20H20N2O4S — CID 7784707

IUPAC(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H20N2O4S/c21-14-16-5-4-6-17(13-16)15-26-20(23)18-7-9-19(10-8-18)27(24,25)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,15H2
InChIKeyFYENYECJYSNXMQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.09
Rot. Bonds5

About (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 7784707) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID7784707
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H20N2O4S/c21-14-16-5-4-6-17(13-16)15-26-20(23)18-7-9-19(10-8-18)27(24,25)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,15H2
InChIKeyFYENYECJYSNXMQ-UHFFFAOYSA-N
XLogP3.09
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate 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

(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
[2-[(Dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
CID 2997781
(2-Oxocyclohexyl) 3-piperidin-1-ylsulfonylbenzoate
CID 3391826
Ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate
CID 4122067
Cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
(3-Morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
CID 8018752

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 7784707) is (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is N#Cc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FYENYECJYSNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c21-14-16-5-4-6-17(13-16)15-26-20(23)18-7-9-19(10-8-18)27(24,25)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,15H2.
What are the key properties of (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 384.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7784707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).