(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate

C19H20Cl2N2O4S — CID 71532520

IUPAC(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
SMILESCC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIInChI=1S/C19H20Cl2N2O4S/c1-13(2)12-22-7-8-23(19(22)24)16-3-5-18(6-4-16)28(25,26)27-17-10-14(20)9-15(21)11-17/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyCLEHGJWTYVZHIH-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.66
Rot. Bonds6

About (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate

(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate (PubChem CID 71532520) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
PubChem CID71532520
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
SMILESCC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIInChI=1S/C19H20Cl2N2O4S/c1-13(2)12-22-7-8-23(19(22)24)16-3-5-18(6-4-16)28(25,26)27-17-10-14(20)9-15(21)11-17/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyCLEHGJWTYVZHIH-UHFFFAOYSA-N
XLogP4.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.66
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 (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The IUPAC name of (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate (CID 71532520) is (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate is CC(C)CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O.
What is the InChIKey of (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The InChIKey is CLEHGJWTYVZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-13(2)12-22-7-8-23(19(22)24)16-3-5-18(6-4-16)28(25,26)27-17-10-14(20)9-15(21)11-17/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
(3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate has a molecular weight of 443.35 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate is sourced from PubChem (CID 71532520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).