N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4O5S — CID 111866949

About N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111866949) has the molecular formula C20H33IN4O5S and a molecular weight of 568.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111866949
• Molecular Formula: C20H33IN4O5S
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CCS(=O)(=O)CCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C20H32N4O5S.HI/c1-5-30(26,27)12-9-21-19(22-14-18(25)24-20(2,3)4)23-15-7-8-16-17(13-15)29-11-6-10-28-16;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: ZEOBZIWWDWQSNT-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide (CID 111866949) is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide is CCS(=O)(=O)CCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is ZEOBZIWWDWQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S.HI/c1-5-30(26,27)12-9-21-19(22-14-18(25)24-20(2,3)4)23-15-7-8-16-17(13-15)29-11-6-10-28-16;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,24,25)(H2,21,22,23);1H.

What are the key properties of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 568.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111866949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).