1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine

C21H26N4O7S — CID 57123549

About 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine

1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine (PubChem CID 57123549) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine.

Molecular Properties

• Compound Name: 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine
• PubChem CID: 57123549
• Molecular Formula: C21H26N4O7S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine
• SMILES: CN1C(=O)N(CC(C(=O)NO)N(c2ccc3c4c(oc3c2)CCCC4)S(=O)O)C(=O)C1(C)C
• InChI: InChI=1S/C21H26N4O7S/c1-21(2)19(27)24(20(28)23(21)3)11-15(18(26)22-29)25(33(30)31)12-8-9-14-13-6-4-5-7-16(13)32-17(14)10-12/h8-10,15,29H,4-7,11H2,1-3H3,(H,22,26)(H,30,31)
• InChIKey: RRRVEANSCSSEMO-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine?

The IUPAC name of 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine (CID 57123549) is 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine.

What is the SMILES notation for 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine?

The canonical SMILES for 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine is CN1C(=O)N(CC(C(=O)NO)N(c2ccc3c4c(oc3c2)CCCC4)S(=O)O)C(=O)C1(C)C.

What is the InChIKey of 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine?

The InChIKey is RRRVEANSCSSEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-21(2)19(27)24(20(28)23(21)3)11-15(18(26)22-29)25(33(30)31)12-8-9-14-13-6-4-5-7-16(13)32-17(14)10-12/h8-10,15,29H,4-7,11H2,1-3H3,(H,22,26)(H,30,31).

What are the key properties of 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine?

1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine has a molecular weight of 478.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(hydroxyamino)-3-oxo-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]propyl]-3,4,4-trimethyl-2,5-dioxoimidazolidine is sourced from PubChem (CID 57123549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).