5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide

C12H9ClF2N2O3S — CID 14097767

IUPAC5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide
SMILESCN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)c[n+]1[O-]
InChIInChI=1S/C12H9ClF2N2O3S/c1-16(11-6-9(14)3-4-10(11)15)21(19,20)12-5-2-8(13)7-17(12)18/h2-7H,1H3
InChIKeyXDPQPUOBJDYGAG-UHFFFAOYSA-N
MW334.73 g/mol
LogP2.08
Rot. Bonds3

About 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide

5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide (PubChem CID 14097767) has the molecular formula C12H9ClF2N2O3S and a molecular weight of 334.73 g/mol. Its IUPAC name is 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide
PubChem CID14097767
Molecular FormulaC12H9ClF2N2O3S
Molecular Weight334.73 g/mol
Exact Mass334.00
IUPAC Name5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide
SMILESCN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)c[n+]1[O-]
InChIInChI=1S/C12H9ClF2N2O3S/c1-16(11-6-9(14)3-4-10(11)15)21(19,20)12-5-2-8(13)7-17(12)18/h2-7H,1H3
InChIKeyXDPQPUOBJDYGAG-UHFFFAOYSA-N
XLogP2.08
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide (CID 14097767) is 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide is CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)c[n+]1[O-].
What is the InChIKey of 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide?
The InChIKey is XDPQPUOBJDYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3S/c1-16(11-6-9(14)3-4-10(11)15)21(19,20)12-5-2-8(13)7-17(12)18/h2-7H,1H3.
What are the key properties of 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide?
5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide has a molecular weight of 334.73 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,5-difluorophenyl)-N-methyl-1-oxidopyridin-1-ium-2-sulfonamide is sourced from PubChem (CID 14097767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).