(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H19ClN4O5S — CID 16533132

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H19ClN4O5S/c25-20-10-9-17(24(31)34-15-29-23(30)19-7-3-4-8-21(19)26-27-29)13-22(20)35(32,33)28-12-11-16-5-1-2-6-18(16)14-28/h1-10,13H,11-12,14-15H2
InChIKeyLLYFDFGCMQZVLM-UHFFFAOYSA-N
MW510.96 g/mol
LogP3.01
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 16533132) has the molecular formula C24H19ClN4O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID16533132
Molecular FormulaC24H19ClN4O5S
Molecular Weight510.96 g/mol
Exact Mass510.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H19ClN4O5S/c25-20-10-9-17(24(31)34-15-29-23(30)19-7-3-4-8-21(19)26-27-29)13-22(20)35(32,33)28-12-11-16-5-1-2-6-18(16)14-28/h1-10,13H,11-12,14-15H2
InChIKeyLLYFDFGCMQZVLM-UHFFFAOYSA-N
XLogP3.01
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
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[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23912249
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23903578
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3475512
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
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(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
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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 16533132) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is LLYFDFGCMQZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5S/c25-20-10-9-17(24(31)34-15-29-23(30)19-7-3-4-8-21(19)26-27-29)13-22(20)35(32,33)28-12-11-16-5-1-2-6-18(16)14-28/h1-10,13H,11-12,14-15H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 510.96 g/mol, XLogP of 3.01, 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-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 16533132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).