3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide

C12H10F2N2O2S2 — CID 60988002

IUPAC3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide
SMILESNc1cc(Sc2cc(F)ccc2F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H10F2N2O2S2/c13-7-1-2-11(14)12(3-7)19-9-4-8(15)5-10(6-9)20(16,17)18/h1-6H,15H2,(H2,16,17,18)
InChIKeyXGKHRBIDAYHIAF-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.35
Rot. Bonds3

About 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide

3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide (PubChem CID 60988002) has the molecular formula C12H10F2N2O2S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide
PubChem CID60988002
Molecular FormulaC12H10F2N2O2S2
Molecular Weight316.35 g/mol
Exact Mass316.02
IUPAC Name3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide
SMILESNc1cc(Sc2cc(F)ccc2F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H10F2N2O2S2/c13-7-1-2-11(14)12(3-7)19-9-4-8(15)5-10(6-9)20(16,17)18/h1-6H,15H2,(H2,16,17,18)
InChIKeyXGKHRBIDAYHIAF-UHFFFAOYSA-N
XLogP2.35
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide?
The IUPAC name of 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide (CID 60988002) is 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide is Nc1cc(Sc2cc(F)ccc2F)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide?
The InChIKey is XGKHRBIDAYHIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S2/c13-7-1-2-11(14)12(3-7)19-9-4-8(15)5-10(6-9)20(16,17)18/h1-6H,15H2,(H2,16,17,18).
What are the key properties of 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide?
3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,5-difluorophenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 60988002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).