2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C13H20ClIN4O2S — CID 110029767

IUPAC2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1)C1CC1.I
InChIInChI=1S/C13H19ClN4O2S.HI/c1-18(11-5-6-11)13(15)16-7-8-17-21(19,20)12-4-2-3-10(14)9-12;/h2-4,9,11,17H,5-8H2,1H3,(H2,15,16);1H
InChIKeyLIQCZNMFUUHBAY-UHFFFAOYSA-N
MW458.75 g/mol
LogP1.65
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110029767) has the molecular formula C13H20ClIN4O2S and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110029767
Molecular FormulaC13H20ClIN4O2S
Molecular Weight458.75 g/mol
Exact Mass458.00
IUPAC Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1)C1CC1.I
InChIInChI=1S/C13H19ClN4O2S.HI/c1-18(11-5-6-11)13(15)16-7-8-17-21(19,20)12-4-2-3-10(14)9-12;/h2-4,9,11,17H,5-8H2,1H3,(H2,15,16);1H
InChIKeyLIQCZNMFUUHBAY-UHFFFAOYSA-N
XLogP1.65
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 51.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110029767) is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is CN(/C(N)=N/CCNS(=O)(=O)c1cccc(Cl)c1)C1CC1.I.
What is the InChIKey of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is LIQCZNMFUUHBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S.HI/c1-18(11-5-6-11)13(15)16-7-8-17-21(19,20)12-4-2-3-10(14)9-12;/h2-4,9,11,17H,5-8H2,1H3,(H2,15,16);1H.
What are the key properties of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 458.75 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110029767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).