2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine

C13H18ClFN4O2S — CID 120727911

IUPAC2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/CCNS(=O)(=O)c1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H18ClFN4O2S/c1-19(10-3-4-10)13(16)17-6-7-18-22(20,21)12-5-2-9(14)8-11(12)15/h2,5,8,10,18H,3-4,6-7H2,1H3,(H2,16,17)
InChIKeyKKTYPBYFCVTQCG-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.17
Rot. Bonds6

About 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine

2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 120727911) has the molecular formula C13H18ClFN4O2S and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine
PubChem CID120727911
Molecular FormulaC13H18ClFN4O2S
Molecular Weight348.83 g/mol
Exact Mass348.08
IUPAC Name2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/CCNS(=O)(=O)c1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H18ClFN4O2S/c1-19(10-3-4-10)13(16)17-6-7-18-22(20,21)12-5-2-9(14)8-11(12)15/h2,5,8,10,18H,3-4,6-7H2,1H3,(H2,16,17)
InChIKeyKKTYPBYFCVTQCG-UHFFFAOYSA-N
XLogP1.17
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine (CID 120727911) is 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine is CN(/C(N)=N/CCNS(=O)(=O)c1ccc(Cl)cc1F)C1CC1.
What is the InChIKey of 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is KKTYPBYFCVTQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O2S/c1-19(10-3-4-10)13(16)17-6-7-18-22(20,21)12-5-2-9(14)8-11(12)15/h2,5,8,10,18H,3-4,6-7H2,1H3,(H2,16,17).
What are the key properties of 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine?
2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 348.83 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 120727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).