(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H22N2O4S — CID 7557837

IUPAC(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C21H22N2O4S/c1-16-9-11-23(12-10-16)28(25,26)20-7-5-19(6-8-20)21(24)27-15-18-4-2-3-17(13-18)14-22/h2-8,13,16H,9-12,15H2,1H3
InChIKeyKUNMEHGNJKNOSX-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.34
Rot. Bonds5

About (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 7557837) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID7557837
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C21H22N2O4S/c1-16-9-11-23(12-10-16)28(25,26)20-7-5-19(6-8-20)21(24)27-15-18-4-2-3-17(13-18)14-22/h2-8,13,16H,9-12,15H2,1H3
InChIKeyKUNMEHGNJKNOSX-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 7557837) is (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is KUNMEHGNJKNOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-9-11-23(12-10-16)28(25,26)20-7-5-19(6-8-20)21(24)27-15-18-4-2-3-17(13-18)14-22/h2-8,13,16H,9-12,15H2,1H3.
What are the key properties of (3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(3-cyanophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 3.34, 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-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 7557837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).