(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate

C19H20Cl2N2O4S — CID 71532460

IUPAC(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIInChI=1S/C19H20Cl2N2O4S/c1-2-3-8-22-9-10-23(19(22)24)16-4-6-18(7-5-16)28(25,26)27-17-12-14(20)11-15(21)13-17/h4-7,11-13H,2-3,8-10H2,1H3
InChIKeyTXXVMKBMGDYSSR-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.80
Rot. Bonds7

About (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate

(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 71532460) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID71532460
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O
InChIInChI=1S/C19H20Cl2N2O4S/c1-2-3-8-22-9-10-23(19(22)24)16-4-6-18(7-5-16)28(25,26)27-17-12-14(20)11-15(21)13-17/h4-7,11-13H,2-3,8-10H2,1H3
InChIKeyTXXVMKBMGDYSSR-UHFFFAOYSA-N
XLogP4.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.80
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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Related Compounds

(3-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361617
[4-(Dimethylamino)phenyl] 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363323
(2-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363412
(2,4,5-Trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363498
(2,4,6-Trichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363574
(3,5-Dichlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363770
(4-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363860
(3-Chlorophenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 53372220
(2,4,5-Trichlorophenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53372622
(3-Chlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532353
(3-Fluorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532407
(3-Iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532409

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 71532460) is (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)cc2)C1=O.
What is the InChIKey of (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is TXXVMKBMGDYSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-2-3-8-22-9-10-23(19(22)24)16-4-6-18(7-5-16)28(25,26)27-17-12-14(20)11-15(21)13-17/h4-7,11-13H,2-3,8-10H2,1H3.
What are the key properties of (3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,5-dichlorophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 443.35 g/mol, XLogP of 4.80, 7 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-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71532460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).