N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide

C15H22ClFN4O2S — CID 120727925

IUPACN'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCNS(=O)(=O)c1ccc(Cl)cc1F)N1CCCCCC1
InChIInChI=1S/C15H22ClFN4O2S/c16-12-5-6-14(13(17)11-12)24(22,23)20-8-7-19-15(18)21-9-3-1-2-4-10-21/h5-6,11,20H,1-4,7-10H2,(H2,18,19)
InChIKeyYVMUAZAPZSDPNZ-UHFFFAOYSA-N
MW376.89 g/mol
LogP1.95
Rot. Bonds5

About N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide

N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide (PubChem CID 120727925) has the molecular formula C15H22ClFN4O2S and a molecular weight of 376.89 g/mol. Its IUPAC name is N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide
PubChem CID120727925
Molecular FormulaC15H22ClFN4O2S
Molecular Weight376.89 g/mol
Exact Mass376.11
IUPAC NameN'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCNS(=O)(=O)c1ccc(Cl)cc1F)N1CCCCCC1
InChIInChI=1S/C15H22ClFN4O2S/c16-12-5-6-14(13(17)11-12)24(22,23)20-8-7-19-15(18)21-9-3-1-2-4-10-21/h5-6,11,20H,1-4,7-10H2,(H2,18,19)
InChIKeyYVMUAZAPZSDPNZ-UHFFFAOYSA-N
XLogP1.95
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 51.95
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 N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide?
The IUPAC name of N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide (CID 120727925) is N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide is N/C(=N\CCNS(=O)(=O)c1ccc(Cl)cc1F)N1CCCCCC1.
What is the InChIKey of N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide?
The InChIKey is YVMUAZAPZSDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN4O2S/c16-12-5-6-14(13(17)11-12)24(22,23)20-8-7-19-15(18)21-9-3-1-2-4-10-21/h5-6,11,20H,1-4,7-10H2,(H2,18,19).
What are the key properties of N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide?
N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide has a molecular weight of 376.89 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-chloro-2-fluorophenyl)sulfonylamino]ethyl]azepane-1-carboximidamide is sourced from PubChem (CID 120727925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).