2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C18H24IN5O4S — CID 111085284

About 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111085284) has the molecular formula C18H24IN5O4S and a molecular weight of 533.39 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111085284
• Molecular Formula: C18H24IN5O4S
• Molecular Weight: 533.39 g/mol
• Exact Mass: 533.06
• IUPAC Name: 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CN(C)/C(=N\Cc1ccccc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I
• InChI: InChI=1S/C18H23N5O4S.HI/c1-22(2)18(20-14-15-7-4-3-5-8-15)19-11-12-21-28(26,27)17-10-6-9-16(13-17)23(24)25;/h3-10,13,21H,11-12,14H2,1-2H3,(H,19,20);1H
• InChIKey: NSXUFUVYKQFGTI-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111085284) is 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I.

What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is NSXUFUVYKQFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S.HI/c1-22(2)18(20-14-15-7-4-3-5-8-15)19-11-12-21-28(26,27)17-10-6-9-16(13-17)23(24)25;/h3-10,13,21H,11-12,14H2,1-2H3,(H,19,20);1H.

What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 533.39 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).