methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate

C15H19N7O6S — CID 56659335

IUPACmethyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C15H19N7O6S/c1-27-11(23)7-17-13-20-14(18-8-12(24)28-2)22-15(21-13)19-9-3-5-10(6-4-9)29(16,25)26/h3-6H,7-8H2,1-2H3,(H2,16,25,26)(H3,17,18,19,20,21,22)
InChIKeyAXBFLIXVCSHIIF-UHFFFAOYSA-N
MW425.43 g/mol
LogP-0.57
Rot. Bonds9

About methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 56659335) has the molecular formula C15H19N7O6S and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID56659335
Molecular FormulaC15H19N7O6S
Molecular Weight425.43 g/mol
Exact Mass425.11
IUPAC Namemethyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C15H19N7O6S/c1-27-11(23)7-17-13-20-14(18-8-12(24)28-2)22-15(21-13)19-9-3-5-10(6-4-9)29(16,25)26/h3-6H,7-8H2,1-2H3,(H2,16,25,26)(H3,17,18,19,20,21,22)
InChIKeyAXBFLIXVCSHIIF-UHFFFAOYSA-N
XLogP-0.57
TPSA187.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate with MolForge

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Related Compounds

4-({4-Chloro-6-[(2-Hydroxyethyl)amino]-1,3,5-Triazin-2-Yl}amino)benzenesulfonamide
CID 51035422
4-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395202
Methyl N-{4-Chloro-6-[(4-Sulfamoylphenyl)amino]-1,3,5-Triazin-2-Yl}glycinate
CID 51035423
3-[[4-(2-Carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 56676517
2-[[4-Chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 56676518
4-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395107
Ethyl [(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate
CID 790418
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-{[4-(Morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino}benzenesulfonamide
CID 35871284
4-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395149
4-(4,6-Bis-propylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399335
4-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate (CID 56659335) is methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is AXBFLIXVCSHIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O6S/c1-27-11(23)7-17-13-20-14(18-8-12(24)28-2)22-15(21-13)19-9-3-5-10(6-4-9)29(16,25)26/h3-6H,7-8H2,1-2H3,(H2,16,25,26)(H3,17,18,19,20,21,22).
What are the key properties of methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 425.43 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 56659335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).