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

C12H13ClN6O4S — CID 56676518

IUPAC2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIInChI=1S/C12H13ClN6O4S/c1-6(9(20)21)15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,22)23/h2-6H,1H3,(H,20,21)(H2,14,22,23)(H2,15,16,17,18,19)
InChIKeyNUUXUVVOXGUCCK-UHFFFAOYSA-N
MW372.79 g/mol
LogP0.80
Rot. Bonds6

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

2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 56676518) has the molecular formula C12H13ClN6O4S and a molecular weight of 372.79 g/mol. Its IUPAC name is 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID56676518
Molecular FormulaC12H13ClN6O4S
Molecular Weight372.79 g/mol
Exact Mass372.04
IUPAC Name2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIInChI=1S/C12H13ClN6O4S/c1-6(9(20)21)15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,22)23/h2-6H,1H3,(H,20,21)(H2,14,22,23)(H2,15,16,17,18,19)
InChIKeyNUUXUVVOXGUCCK-UHFFFAOYSA-N
XLogP0.80
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 56676518) is 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is CC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is NUUXUVVOXGUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O4S/c1-6(9(20)21)15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,22)23/h2-6H,1H3,(H,20,21)(H2,14,22,23)(H2,15,16,17,18,19).
What are the key properties of 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 372.79 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 56676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).