2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid

C14H10Cl6N4O4S — CID 89198463

IUPAC2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C14H10Cl6N4O4S/c15-13(16,17)11-22-9(23-12(24-11)14(18,19)20)7-2-1-3-8(6-7)10(25)21-4-5-29(26,27)28/h1-3,6H,4-5H2,(H,21,25)(H,26,27,28)
InChIKeyITZYFVFLMAZSCD-UHFFFAOYSA-N
MW543.04 g/mol
LogP3.81
Rot. Bonds5

About 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid

2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid (PubChem CID 89198463) has the molecular formula C14H10Cl6N4O4S and a molecular weight of 543.04 g/mol. Its IUPAC name is 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
PubChem CID89198463
Molecular FormulaC14H10Cl6N4O4S
Molecular Weight543.04 g/mol
Exact Mass539.86
IUPAC Name2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C14H10Cl6N4O4S/c15-13(16,17)11-22-9(23-12(24-11)14(18,19)20)7-2-1-3-8(6-7)10(25)21-4-5-29(26,27)28/h1-3,6H,4-5H2,(H,21,25)(H,26,27,28)
InChIKeyITZYFVFLMAZSCD-UHFFFAOYSA-N
XLogP3.81
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
N-[2-(dimethylsulfamoyl)ethyl]-3-(1,3-thiazol-2-yl)benzamide
CID 118780626
3-phenyl-N-(2-piperidin-1-ylsulfonylethyl)benzamide
CID 110287574
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-chlorobenzamide
CID 110346034
3-[(3-phenoxybenzoyl)amino]propane-1-sulfonic acid
CID 18948300
N-[2-(methanesulfonamido)ethyl]-3-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)benzamide
CID 122562480
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
2-[(4-formylbenzoyl)amino]ethanesulfonic acid
CID 15250596
N-(2-sulfamoylethyl)-3-(trifluoromethyl)benzamide
CID 61068183

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid (CID 89198463) is 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is ITZYFVFLMAZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl6N4O4S/c15-13(16,17)11-22-9(23-12(24-11)14(18,19)20)7-2-1-3-8(6-7)10(25)21-4-5-29(26,27)28/h1-3,6H,4-5H2,(H,21,25)(H,26,27,28).
What are the key properties of 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid?
2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 543.04 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 89198463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).