(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C21H22N2O4S — CID 7881599

IUPAC(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-5-2-3-12-23(16)28(25,26)20-10-8-19(9-11-20)21(24)27-15-18-7-4-6-17(13-18)14-22/h4,6-11,13,16H,2-3,5,12,15H2,1H3/t16-/m1/s1
InChIKeyJLYDDOJGBGWZFU-MRXNPFEDSA-N
MW398.48 g/mol
LogP3.48
Rot. Bonds5

About (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7881599) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7881599
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-5-2-3-12-23(16)28(25,26)20-10-8-19(9-11-20)21(24)27-15-18-7-4-6-17(13-18)14-22/h4,6-11,13,16H,2-3,5,12,15H2,1H3/t16-/m1/s1
InChIKeyJLYDDOJGBGWZFU-MRXNPFEDSA-N
XLogP3.48
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.48
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-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7881599) is (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is JLYDDOJGBGWZFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-5-2-3-12-23(16)28(25,26)20-10-8-19(9-11-20)21(24)27-15-18-7-4-6-17(13-18)14-22/h4,6-11,13,16H,2-3,5,12,15H2,1H3/t16-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
(3-cyanophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 3.48, 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-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).