3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide

C17H23F2N3O5S — CID 146230379

IUPAC3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
SMILESO=C1CN(CCCCCCNS(=O)(=O)c2cccc(OCC(F)F)c2)C(=O)N1
InChIInChI=1S/C17H23F2N3O5S/c18-15(19)12-27-13-6-5-7-14(10-13)28(25,26)20-8-3-1-2-4-9-22-11-16(23)21-17(22)24/h5-7,10,15,20H,1-4,8-9,11-12H2,(H,21,23,24)
InChIKeyRNEAEXDWJOIMLJ-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.72
Rot. Bonds12

About 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide

3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide (PubChem CID 146230379) has the molecular formula C17H23F2N3O5S and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
PubChem CID146230379
Molecular FormulaC17H23F2N3O5S
Molecular Weight419.45 g/mol
Exact Mass419.13
IUPAC Name3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
SMILESO=C1CN(CCCCCCNS(=O)(=O)c2cccc(OCC(F)F)c2)C(=O)N1
InChIInChI=1S/C17H23F2N3O5S/c18-15(19)12-27-13-6-5-7-14(10-13)28(25,26)20-8-3-1-2-4-9-22-11-16(23)21-17(22)24/h5-7,10,15,20H,1-4,8-9,11-12H2,(H,21,23,24)
InChIKeyRNEAEXDWJOIMLJ-UHFFFAOYSA-N
XLogP1.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide (CID 146230379) is 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide is O=C1CN(CCCCCCNS(=O)(=O)c2cccc(OCC(F)F)c2)C(=O)N1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide?
The InChIKey is RNEAEXDWJOIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O5S/c18-15(19)12-27-13-6-5-7-14(10-13)28(25,26)20-8-3-1-2-4-9-22-11-16(23)21-17(22)24/h5-7,10,15,20H,1-4,8-9,11-12H2,(H,21,23,24).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide?
3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide has a molecular weight of 419.45 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide is sourced from PubChem (CID 146230379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).