1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C15H23N5O6S2 — CID 111141007

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111141007) has the molecular formula C15H23N5O6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111141007
• Molecular Formula: C15H23N5O6S2
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.11
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N5O6S2/c1-2-16-15(19-12-6-9-27(23,24)11-12)17-7-8-18-28(25,26)14-5-3-4-13(10-14)20(21)22/h3-5,10,12,18H,2,6-9,11H2,1H3,(H2,16,17,19)
• InChIKey: VLRHTRLFRCYABL-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 159.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111141007) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

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

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The InChIKey is VLRHTRLFRCYABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O6S2/c1-2-16-15(19-12-6-9-27(23,24)11-12)17-7-8-18-28(25,26)14-5-3-4-13(10-14)20(21)22/h3-5,10,12,18H,2,6-9,11H2,1H3,(H2,16,17,19).

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 433.51 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111141007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).