(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate

C19H21IN2O4S — CID 71532409

IUPAC(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O
InChIInChI=1S/C19H21IN2O4S/c1-2-3-11-21-12-13-22(19(21)23)16-7-9-18(10-8-16)27(24,25)26-17-6-4-5-15(20)14-17/h4-10,14H,2-3,11-13H2,1H3
InChIKeyBVJUDQUCVHUSRD-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.10
Rot. Bonds7

About (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate

(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 71532409) has the molecular formula C19H21IN2O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID71532409
Molecular FormulaC19H21IN2O4S
Molecular Weight500.36 g/mol
Exact Mass500.03
IUPAC Name(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O
InChIInChI=1S/C19H21IN2O4S/c1-2-3-11-21-12-13-22(19(21)23)16-7-9-18(10-8-16)27(24,25)26-17-6-4-5-15(20)14-17/h4-10,14H,2-3,11-13H2,1H3
InChIKeyBVJUDQUCVHUSRD-UHFFFAOYSA-N
XLogP4.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 71532409) is (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(I)c3)cc2)C1=O.
What is the InChIKey of (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is BVJUDQUCVHUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O4S/c1-2-3-11-21-12-13-22(19(21)23)16-7-9-18(10-8-16)27(24,25)26-17-6-4-5-15(20)14-17/h4-10,14H,2-3,11-13H2,1H3.
What are the key properties of (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 500.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71532409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).