4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide

C15H17FN2O2S — CID 4718105

IUPAC4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H17FN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)
InChIKeyYMDDQZJGDFEYMH-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.81
Rot. Bonds6

About 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4718105) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4718105
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H17FN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)
InChIKeyYMDDQZJGDFEYMH-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide (CID 4718105) is 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is YMDDQZJGDFEYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20).
What are the key properties of 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 308.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4718105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).