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

C13H15ClN6O4S — CID 56666269

IUPAC3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
InChIKeyKJSXWCOXLUOVPY-UHFFFAOYSA-N
MW386.82 g/mol
LogP0.67
Rot. Bonds8

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

3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 56666269) has the molecular formula C13H15ClN6O4S and a molecular weight of 386.82 g/mol. Its IUPAC name is 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID56666269
Molecular FormulaC13H15ClN6O4S
Molecular Weight386.82 g/mol
Exact Mass386.06
IUPAC Name3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
InChIKeyKJSXWCOXLUOVPY-UHFFFAOYSA-N
XLogP0.67
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
4-[[(3,6-dichloro-1,2,4-triazin-5-yl)amino]methyl]benzenesulfonamide
CID 106192567
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
CID 62859297
2,6-dichloro-N-[(4-sulfamoylphenyl)methyl]pyridine-4-carboxamide
CID 84580537
4-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
CID 779533
4-[[(6-chloro-4-ethoxypyrido[3,2-d]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 59767233
4,6-dichloro-N-[(4-phenylphenyl)methyl]-1,3,5-triazin-2-amine
CID 135338526
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
3-(tert-butylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 60850763

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid (CID 56666269) is 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1.
What is the InChIKey of 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is KJSXWCOXLUOVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20).
What are the key properties of 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 386.82 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 56666269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).