4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

C13H10F4N2O2S — CID 71584329

IUPAC4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H10F4N2O2S/c14-8-10(16)13(22(18,20)21)11(17)9(15)12(8)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H2,18,20,21)
InChIKeyOLILEWSPHMMGID-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.50
Rot. Bonds4

About 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide

4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71584329) has the molecular formula C13H10F4N2O2S and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71584329
Molecular FormulaC13H10F4N2O2S
Molecular Weight334.29 g/mol
Exact Mass334.04
IUPAC Name4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H10F4N2O2S/c14-8-10(16)13(22(18,20)21)11(17)9(15)12(8)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H2,18,20,21)
InChIKeyOLILEWSPHMMGID-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71584329) is 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F.
What is the InChIKey of 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is OLILEWSPHMMGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2S/c14-8-10(16)13(22(18,20)21)11(17)9(15)12(8)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H2,18,20,21).
What are the key properties of 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide?
4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 334.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71584329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).