(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate

C18H18N4O5S — CID 166435569

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
SMILESCS(=O)(=O)NCCc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N4O5S/c1-28(25,26)19-11-10-13-6-8-14(9-7-13)18(24)27-12-22-17(23)15-4-2-3-5-16(15)20-21-22/h2-9,19H,10-12H2,1H3
InChIKeyXOPDLZAHTBJWRG-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.70
Rot. Bonds7

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate (PubChem CID 166435569) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
PubChem CID166435569
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
SMILESCS(=O)(=O)NCCc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N4O5S/c1-28(25,26)19-11-10-13-6-8-14(9-7-13)18(24)27-12-22-17(23)15-4-2-3-5-16(15)20-21-22/h2-9,19H,10-12H2,1H3
InChIKeyXOPDLZAHTBJWRG-UHFFFAOYSA-N
XLogP0.70
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 4828312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(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 1,3-benzothiazole-6-carboxylate
CID 2597298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 4567328
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate (CID 166435569) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate is CS(=O)(=O)NCCc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
The InChIKey is XOPDLZAHTBJWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-28(25,26)19-11-10-13-6-8-14(9-7-13)18(24)27-12-22-17(23)15-4-2-3-5-16(15)20-21-22/h2-9,19H,10-12H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate has a molecular weight of 402.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 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-[2-(methanesulfonamido)ethyl]benzoate is sourced from PubChem (CID 166435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).