(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

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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).