1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea

C17H18IN3O6S — CID 16757082

IUPAC1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIInChI=1S/C17H18IN3O6S/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)7-8-14(15)27-13-6-4-5-11(18)9-13/h4-10H,1-3H3,(H2,19,20,22)
InChIKeyCDAXWGJBYYGYEO-UHFFFAOYSA-N
MW519.32 g/mol
LogP3.78
Rot. Bonds5

About 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea (PubChem CID 16757082) has the molecular formula C17H18IN3O6S and a molecular weight of 519.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea
PubChem CID16757082
Molecular FormulaC17H18IN3O6S
Molecular Weight519.32 g/mol
Exact Mass519.00
IUPAC Name1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIInChI=1S/C17H18IN3O6S/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)7-8-14(15)27-13-6-4-5-11(18)9-13/h4-10H,1-3H3,(H2,19,20,22)
InChIKeyCDAXWGJBYYGYEO-UHFFFAOYSA-N
XLogP3.78
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea (CID 16757082) is 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1.
What is the InChIKey of 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea?
The InChIKey is CDAXWGJBYYGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O6S/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)7-8-14(15)27-13-6-4-5-11(18)9-13/h4-10H,1-3H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea has a molecular weight of 519.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-iodophenoxy)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 16757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).