(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

C19H22N2O5S — CID 88909659

IUPAC(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C19H22N2O5S/c1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyBEHGTFMCQXKXIM-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.11
Rot. Bonds7

About (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 88909659) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID88909659
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C19H22N2O5S/c1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2/h4-10,14H,3,11-13H2,1-2H3
InChIKeyBEHGTFMCQXKXIM-UHFFFAOYSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 88909659) is (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(OC)c3)cc2)C1=O.
What is the InChIKey of (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is BEHGTFMCQXKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-11-20-12-13-21(19(20)22)15-7-9-18(10-8-15)27(23,24)26-17-6-4-5-16(14-17)25-2/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 88909659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).