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

C17H20FN5O4S — CID 111877157

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1cccc(F)c1
InChIInChI=1S/C17H20FN5O4S/c1-19-17(21-12-13-4-2-5-14(18)10-13)20-8-9-22-28(26,27)16-7-3-6-15(11-16)23(24)25/h2-7,10-11,22H,8-9,12H2,1H3,(H2,19,20,21)
InChIKeyRVFFCDSPELTKDF-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.38
Rot. Bonds8

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111877157) has the molecular formula C17H20FN5O4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
PubChem CID111877157
Molecular FormulaC17H20FN5O4S
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1cccc(F)c1
InChIInChI=1S/C17H20FN5O4S/c1-19-17(21-12-13-4-2-5-14(18)10-13)20-8-9-22-28(26,27)16-7-3-6-15(11-16)23(24)25/h2-7,10-11,22H,8-9,12H2,1H3,(H2,19,20,21)
InChIKeyRVFFCDSPELTKDF-UHFFFAOYSA-N
XLogP1.38
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111359373
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111957312
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111395193
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172010
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231229

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111877157) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is RVFFCDSPELTKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4S/c1-19-17(21-12-13-4-2-5-14(18)10-13)20-8-9-22-28(26,27)16-7-3-6-15(11-16)23(24)25/h2-7,10-11,22H,8-9,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 409.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111877157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).