1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C19H34N6O4S — CID 111247241

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111247241) has the molecular formula C19H34N6O4S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111247241
• Molecular Formula: C19H34N6O4S
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C19H34N6O4S/c1-6-20-19(22-12-13-24(15(2)3)16(4)5)21-10-11-23-30(28,29)18-9-7-8-17(14-18)25(26)27/h7-9,14-16,23H,6,10-13H2,1-5H3,(H2,20,21,22)
• InChIKey: CJFOHBHWPMNFOE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111247241) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCN(C(C)C)C(C)C.

What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The InChIKey is CJFOHBHWPMNFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O4S/c1-6-20-19(22-12-13-24(15(2)3)16(4)5)21-10-11-23-30(28,29)18-9-7-8-17(14-18)25(26)27/h7-9,14-16,23H,6,10-13H2,1-5H3,(H2,20,21,22).

What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 442.59 g/mol, XLogP of 1.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111247241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).