(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

C20H20N4O5S — CID 2636843

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20N4O5S/c25-19-17-6-2-3-7-18(17)21-22-24(19)14-29-20(26)15-8-10-16(11-9-15)30(27,28)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2
InChIKeyODWHRWSEZSGEMA-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.78
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2636843) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2636843
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20N4O5S/c25-19-17-6-2-3-7-18(17)21-22-24(19)14-29-20(26)15-8-10-16(11-9-15)30(27,28)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2
InChIKeyODWHRWSEZSGEMA-UHFFFAOYSA-N
XLogP1.78
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 2636843) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ODWHRWSEZSGEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-19-17-6-2-3-7-18(17)21-22-24(19)14-29-20(26)15-8-10-16(11-9-15)30(27,28)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 428.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2636843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).