1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C15H25N5O5S — CID 110974113

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N5O5S/c1-3-16-15(17-8-5-11-25-2)18-9-10-19-26(23,24)14-7-4-6-13(12-14)20(21)22/h4,6-7,12,19H,3,5,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyYMCKYSHJOKTUDQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP0.46
Rot. Bonds11

About 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 110974113) has the molecular formula C15H25N5O5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
PubChem CID110974113
Molecular FormulaC15H25N5O5S
Molecular Weight387.46 g/mol
Exact Mass387.16
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N5O5S/c1-3-16-15(17-8-5-11-25-2)18-9-10-19-26(23,24)14-7-4-6-13(12-14)20(21)22/h4,6-7,12,19H,3,5,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyYMCKYSHJOKTUDQ-UHFFFAOYSA-N
XLogP0.46
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111404711
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111626343
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111001011
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359375
1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134532
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111247241
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111395193
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111854223
1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110957515
1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111961266
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 110974113) is 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCCOC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is YMCKYSHJOKTUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O5S/c1-3-16-15(17-8-5-11-25-2)18-9-10-19-26(23,24)14-7-4-6-13(12-14)20(21)22/h4,6-7,12,19H,3,5,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 387.46 g/mol, XLogP of 0.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 110974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).