(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate

C19H22N2O7S — CID 53364109

IUPAC(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O7S/c1-25-16-11-14(12-17(26-2)18(16)27-3)28-29(23,24)15-7-5-13(6-8-15)21-10-4-9-20-19(21)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyVSCVYBZGSBPRLA-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.40
Rot. Bonds7

About (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate

(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate (PubChem CID 53364109) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
PubChem CID53364109
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O7S/c1-25-16-11-14(12-17(26-2)18(16)27-3)28-29(23,24)15-7-5-13(6-8-15)21-10-4-9-20-19(21)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyVSCVYBZGSBPRLA-UHFFFAOYSA-N
XLogP2.40
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate (CID 53364109) is (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
The InChIKey is VSCVYBZGSBPRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-25-16-11-14(12-17(26-2)18(16)27-3)28-29(23,24)15-7-5-13(6-8-15)21-10-4-9-20-19(21)22/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate has a molecular weight of 422.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate is sourced from PubChem (CID 53364109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).