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

C18H19ClN2O4S — CID 53372220

IUPAC(3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C18H19ClN2O4S/c1-2-10-20-11-12-21(18(20)22)15-6-8-17(9-7-15)26(23,24)25-16-5-3-4-14(19)13-16/h3-9,13H,2,10-12H2,1H3
InChIKeyXJUFYQIXPKRXDH-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.76
Rot. Bonds6

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

(3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 53372220) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID53372220
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C18H19ClN2O4S/c1-2-10-20-11-12-21(18(20)22)15-6-8-17(9-7-15)26(23,24)25-16-5-3-4-14(19)13-16/h3-9,13H,2,10-12H2,1H3
InChIKeyXJUFYQIXPKRXDH-UHFFFAOYSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 53372220) is (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is XJUFYQIXPKRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-2-10-20-11-12-21(18(20)22)15-6-8-17(9-7-15)26(23,24)25-16-5-3-4-14(19)13-16/h3-9,13H,2,10-12H2,1H3.
What are the key properties of (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 394.88 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53372220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).