(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C18H18N4O5S — CID 4567328

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1C
InChIInChI=1S/C18H18N4O5S/c1-12-7-8-14(9-13(12)2)28(25,26)19-10-17(23)27-11-22-18(24)15-5-3-4-6-16(15)20-21-22/h3-9,19H,10-11H2,1-2H3
InChIKeyQYLGWQNPVNFYFU-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.89
Rot. Bonds6

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 4567328) 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 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID4567328
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1C
InChIInChI=1S/C18H18N4O5S/c1-12-7-8-14(9-13(12)2)28(25,26)19-10-17(23)27-11-22-18(24)15-5-3-4-6-16(15)20-21-22/h3-9,19H,10-11H2,1-2H3
InChIKeyQYLGWQNPVNFYFU-UHFFFAOYSA-N
XLogP0.89
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954315
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 46641533
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25039516
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
CID 42977014
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
(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 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270857
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 4828312
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 4567328) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1C.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is QYLGWQNPVNFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-12-7-8-14(9-13(12)2)28(25,26)19-10-17(23)27-11-22-18(24)15-5-3-4-6-16(15)20-21-22/h3-9,19H,10-11H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 402.43 g/mol, XLogP of 0.89, 6 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 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4567328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).