1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine

C19H27ClN4O4S — CID 111398865

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine (PubChem CID 111398865) has the molecular formula C19H27ClN4O4S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111398865
• Molecular Formula: C19H27ClN4O4S
• Molecular Weight: 442.97 g/mol
• Exact Mass: 442.14
• IUPAC Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCNS(=O)(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C19H27ClN4O4S/c1-2-21-19(22-9-5-12-27-15-17-7-4-13-28-17)23-10-11-24-29(25,26)18-8-3-6-16(20)14-18/h3-4,6-8,13-14,24H,2,5,9-12,15H2,1H3,(H2,21,22,23)
• InChIKey: DJYFSNXDPABAKE-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.97
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine (CID 111398865) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCc1ccco1)NCCNS(=O)(=O)c1cccc(Cl)c1.

What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine?

The InChIKey is DJYFSNXDPABAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O4S/c1-2-21-19(22-9-5-12-27-15-17-7-4-13-28-17)23-10-11-24-29(25,26)18-8-3-6-16(20)14-18/h3-4,6-8,13-14,24H,2,5,9-12,15H2,1H3,(H2,21,22,23).

What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine?

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine has a molecular weight of 442.97 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111398865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).