4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide

C13H12ClFN2O2S — CID 834457

IUPAC4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C13H12ClFN2O2S/c14-12-2-1-3-13(15)11(12)8-17-9-4-6-10(7-5-9)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyOKONLEONCQQZHL-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.74
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide

4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 834457) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID834457
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C13H12ClFN2O2S/c14-12-2-1-3-13(15)11(12)8-17-9-4-6-10(7-5-9)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyOKONLEONCQQZHL-UHFFFAOYSA-N
XLogP2.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide (CID 834457) is 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is OKONLEONCQQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-12-2-1-3-13(15)11(12)8-17-9-4-6-10(7-5-9)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide?
4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 314.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 834457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).