1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C18H27N5O4S — CID 111208482

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111208482) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111208482
• Molecular Formula: C18H27N5O4S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.18
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H27N5O4S/c1-19-18(20-11-10-15-6-3-2-4-7-15)21-12-13-22-28(26,27)17-9-5-8-16(14-17)23(24)25/h5-6,8-9,14,22H,2-4,7,10-13H2,1H3,(H2,19,20,21)
• InChIKey: GMXHCGGWUFLLNK-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	1.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111208482) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

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

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCC1=CCCCC1.

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

The InChIKey is GMXHCGGWUFLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-19-18(20-11-10-15-6-3-2-4-7-15)21-12-13-22-28(26,27)17-9-5-8-16(14-17)23(24)25/h5-6,8-9,14,22H,2-4,7,10-13H2,1H3,(H2,19,20,21).

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 409.51 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111208482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).