1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C17H20ClFN4O2S — CID 111231229

IUPAC1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H20ClFN4O2S/c1-20-17(22-12-13-5-7-15(19)8-6-13)21-9-10-23-26(24,25)16-4-2-3-14(18)11-16/h2-8,11,23H,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyAMFNZAMNLVWYFG-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111231229) has the molecular formula C17H20ClFN4O2S and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111231229
Molecular FormulaC17H20ClFN4O2S
Molecular Weight398.89 g/mol
Exact Mass398.10
IUPAC Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H20ClFN4O2S/c1-20-17(22-12-13-5-7-15(19)8-6-13)21-9-10-23-26(24,25)16-4-2-3-14(18)11-16/h2-8,11,23H,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyAMFNZAMNLVWYFG-UHFFFAOYSA-N
XLogP2.12
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897264
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710031
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111877157
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957505
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111854270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111231229) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is AMFNZAMNLVWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2S/c1-20-17(22-12-13-5-7-15(19)8-6-13)21-9-10-23-26(24,25)16-4-2-3-14(18)11-16/h2-8,11,23H,9-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 398.89 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111231229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).