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

C12H13ClN6O4S — CID 51035423

IUPACmethyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C12H13ClN6O4S/c1-23-9(20)6-15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,21)22/h2-5H,6H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19)
InChIKeyUKXSOQVHRHLCDQ-UHFFFAOYSA-N
MW372.79 g/mol
LogP0.50
Rot. Bonds6

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

methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 51035423) has the molecular formula C12H13ClN6O4S and a molecular weight of 372.79 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID51035423
Molecular FormulaC12H13ClN6O4S
Molecular Weight372.79 g/mol
Exact Mass372.04
IUPAC Namemethyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C12H13ClN6O4S/c1-23-9(20)6-15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,21)22/h2-5H,6H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19)
InChIKeyUKXSOQVHRHLCDQ-UHFFFAOYSA-N
XLogP0.50
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate (CID 51035423) is methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is UKXSOQVHRHLCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O4S/c1-23-9(20)6-15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,21)22/h2-5H,6H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19).
What are the key properties of methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 372.79 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 51035423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).