4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid

C16H13Cl3N2O4S — CID 89251693

IUPAC4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid
SMILESO=C1NCCCN1c1ccc(S(=O)(=O)O)c(-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O4S/c17-12-8-14(19)13(18)7-10(12)11-6-9(2-3-15(11)26(23,24)25)21-5-1-4-20-16(21)22/h2-3,6-8H,1,4-5H2,(H,20,22)(H,23,24,25)
InChIKeyLVGDZDKLSRLVKW-UHFFFAOYSA-N
MW435.72 g/mol
LogP4.48
Rot. Bonds3

About 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid

4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid (PubChem CID 89251693) has the molecular formula C16H13Cl3N2O4S and a molecular weight of 435.72 g/mol. Its IUPAC name is 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid
PubChem CID89251693
Molecular FormulaC16H13Cl3N2O4S
Molecular Weight435.72 g/mol
Exact Mass433.97
IUPAC Name4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid
SMILESO=C1NCCCN1c1ccc(S(=O)(=O)O)c(-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O4S/c17-12-8-14(19)13(18)7-10(12)11-6-9(2-3-15(11)26(23,24)25)21-5-1-4-20-16(21)22/h2-3,6-8H,1,4-5H2,(H,20,22)(H,23,24,25)
InChIKeyLVGDZDKLSRLVKW-UHFFFAOYSA-N
XLogP4.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid?
The IUPAC name of 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid (CID 89251693) is 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid is O=C1NCCCN1c1ccc(S(=O)(=O)O)c(-c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid?
The InChIKey is LVGDZDKLSRLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4S/c17-12-8-14(19)13(18)7-10(12)11-6-9(2-3-15(11)26(23,24)25)21-5-1-4-20-16(21)22/h2-3,6-8H,1,4-5H2,(H,20,22)(H,23,24,25).
What are the key properties of 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid?
4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid has a molecular weight of 435.72 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-diazinan-1-yl)-2-(2,4,5-trichlorophenyl)benzenesulfonic acid is sourced from PubChem (CID 89251693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).