(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C23H20N4O5S — CID 4828312

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C23H20N4O5S/c1-16-7-13-19(14-8-16)33(30,31)26(2)18-11-9-17(10-12-18)23(29)32-15-27-22(28)20-5-3-4-6-21(20)24-25-27/h3-14H,15H2,1-2H3
InChIKeyPOXHLPIBPJKDNT-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.74
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 4828312) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID4828312
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C23H20N4O5S/c1-16-7-13-19(14-8-16)33(30,31)26(2)18-11-9-17(10-12-18)23(29)32-15-27-22(28)20-5-3-4-6-21(20)24-25-27/h3-14H,15H2,1-2H3
InChIKeyPOXHLPIBPJKDNT-UHFFFAOYSA-N
XLogP2.74
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 166435569
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 31554533
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 4828312) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is POXHLPIBPJKDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-16-7-13-19(14-8-16)33(30,31)26(2)18-11-9-17(10-12-18)23(29)32-15-27-22(28)20-5-3-4-6-21(20)24-25-27/h3-14H,15H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 464.50 g/mol, XLogP of 2.74, 6 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-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4828312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).