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

C20H20N4O5S — CID 2566100

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20N4O5S/c25-19-17-9-2-3-10-18(17)21-22-24(19)14-29-20(26)15-7-6-8-16(13-15)30(27,28)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyMIQDDLFDPCMJCK-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.78
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2566100) 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 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2566100
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20N4O5S/c25-19-17-9-2-3-10-18(17)21-22-24(19)14-29-20(26)15-7-6-8-16(13-15)30(27,28)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyMIQDDLFDPCMJCK-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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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16533132
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975531
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2566100) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MIQDDLFDPCMJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-19-17-9-2-3-10-18(17)21-22-24(19)14-29-20(26)15-7-6-8-16(13-15)30(27,28)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-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 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).