(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C25H22N6O6S — CID 16572263

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESNc1nc(COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C25H22N6O6S/c26-24-28-22(29-25(30-24)27-17-4-2-1-3-5-17)15-37-23(32)16-6-8-18(9-7-16)31-38(33,34)19-10-11-20-21(14-19)36-13-12-35-20/h1-11,14,31H,12-13,15H2,(H3,26,27,28,29,30)
InChIKeyXRSKGIJEEUEMRQ-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.13
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 16572263) has the molecular formula C25H22N6O6S and a molecular weight of 534.55 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID16572263
Molecular FormulaC25H22N6O6S
Molecular Weight534.55 g/mol
Exact Mass534.13
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESNc1nc(COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C25H22N6O6S/c26-24-28-22(29-25(30-24)27-17-4-2-1-3-5-17)15-37-23(32)16-6-8-18(9-7-16)31-38(33,34)19-10-11-20-21(14-19)36-13-12-35-20/h1-11,14,31H,12-13,15H2,(H3,26,27,28,29,30)
InChIKeyXRSKGIJEEUEMRQ-UHFFFAOYSA-N
XLogP3.13
TPSA167.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601687
(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 46821610
2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578421
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2395225
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 16572263) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is Nc1nc(COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is XRSKGIJEEUEMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O6S/c26-24-28-22(29-25(30-24)27-17-4-2-1-3-5-17)15-37-23(32)16-6-8-18(9-7-16)31-38(33,34)19-10-11-20-21(14-19)36-13-12-35-20/h1-11,14,31H,12-13,15H2,(H3,26,27,28,29,30).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 534.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 16572263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).