N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H28IN5O4S2 — CID 109485815

About N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485815) has the molecular formula C17H28IN5O4S2 and a molecular weight of 557.48 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
• PubChem CID: 109485815
• Molecular Formula: C17H28IN5O4S2
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.06
• IUPAC Name: N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCSC(CC)C1.I
• InChI: InChI=1S/C17H27N5O4S2.HI/c1-3-15-13-21(10-11-27-15)17(18-4-2)19-8-9-20-28(25,26)16-7-5-6-14(12-16)22(23)24;/h5-7,12,15,20H,3-4,8-11,13H2,1-2H3,(H,18,19);1H
• InChIKey: MHJXOVXKNFQXKW-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?

The IUPAC name of N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485815) is N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

What is the SMILES notation for N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?

The canonical SMILES for N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCSC(CC)C1.I.

What is the InChIKey of N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?

The InChIKey is MHJXOVXKNFQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S2.HI/c1-3-15-13-21(10-11-27-15)17(18-4-2)19-8-9-20-28(25,26)16-7-5-6-14(12-16)22(23)24;/h5-7,12,15,20H,3-4,8-11,13H2,1-2H3,(H,18,19);1H.

What are the key properties of N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?

N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-diethyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).