N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide

C12H18FN3O2S — CID 54758429

IUPACN'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide
SMILESN/C(CF)=N/CCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18FN3O2S/c13-10-12(14)15-8-4-5-9-16-19(17,18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2,(H2,14,15)
InChIKeyWHWRPJIORHPXHS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.07
Rot. Bonds8

About N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide

N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide (PubChem CID 54758429) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide.

Molecular Properties

Compound NameN'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide
PubChem CID54758429
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC NameN'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide
SMILESN/C(CF)=N/CCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18FN3O2S/c13-10-12(14)15-8-4-5-9-16-19(17,18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2,(H2,14,15)
InChIKeyWHWRPJIORHPXHS-UHFFFAOYSA-N
XLogP1.07
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.07
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'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide?
The IUPAC name of N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide (CID 54758429) is N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide.
What is the SMILES notation for N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide?
The canonical SMILES for N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide is N/C(CF)=N/CCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide?
The InChIKey is WHWRPJIORHPXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c13-10-12(14)15-8-4-5-9-16-19(17,18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2,(H2,14,15).
What are the key properties of N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide?
N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide has a molecular weight of 287.36 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(benzenesulfonamido)butyl]-2-fluoroethanimidamide is sourced from PubChem (CID 54758429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).