5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide

C12H8BrF3N2O2S — CID 67086102

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1)c1cc(Br)cnc1F
InChIInChI=1S/C12H8BrF3N2O2S/c13-8-4-11(12(16)17-6-8)21(19,20)18-5-7-1-2-9(14)10(15)3-7/h1-4,6,18H,5H2
InChIKeyUCUJZAUGJIWYIE-UHFFFAOYSA-N
MW381.17 g/mol
LogP2.74
Rot. Bonds4

About 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide

5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide (PubChem CID 67086102) has the molecular formula C12H8BrF3N2O2S and a molecular weight of 381.17 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide
PubChem CID67086102
Molecular FormulaC12H8BrF3N2O2S
Molecular Weight381.17 g/mol
Exact Mass379.94
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1)c1cc(Br)cnc1F
InChIInChI=1S/C12H8BrF3N2O2S/c13-8-4-11(12(16)17-6-8)21(19,20)18-5-7-1-2-9(14)10(15)3-7/h1-4,6,18H,5H2
InChIKeyUCUJZAUGJIWYIE-UHFFFAOYSA-N
XLogP2.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-fluorophenyl)methyl]-2-hydrazinylpyridine-3-sulfonamide
CID 61298529
N-[(3,4-difluorophenyl)methyl]-2-(methylamino)pyrimidine-5-sulfonamide
CID 62158054
5-bromo-N-[(3,4-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 3745501
4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 59768398
6-amino-5-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
CID 64602447
5-amino-N-[(3,4-difluorophenyl)methyl]naphthalene-1-sulfonamide
CID 69046746
5-bromo-2-hydrazinyl-N-[(6-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 63009803
3-bromo-N-[(3,4-difluorophenyl)methyl]quinolin-8-amine
CID 116783370
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110781066
2-amino-5-bromo-N-(1H-pyrrol-3-ylmethyl)pyridine-3-sulfonamide
CID 115119268
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide (CID 67086102) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide is O=S(=O)(NCc1ccc(F)c(F)c1)c1cc(Br)cnc1F.
What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide?
The InChIKey is UCUJZAUGJIWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2S/c13-8-4-11(12(16)17-6-8)21(19,20)18-5-7-1-2-9(14)10(15)3-7/h1-4,6,18H,5H2.
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide?
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide has a molecular weight of 381.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 67086102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).