5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide

C13H8BrClF4N2O2S — CID 3535479

IUPAC5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCc1cc(F)cc(C(F)(F)F)c1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C13H8BrClF4N2O2S/c14-11-4-10(6-20-12(11)15)24(22,23)21-5-7-1-8(13(17,18)19)3-9(16)2-7/h1-4,6,21H,5H2
InChIKeyDFOFYGGWKLCLNN-UHFFFAOYSA-N
MW447.64 g/mol
LogP4.13
Rot. Bonds4

About 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide

5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 3535479) has the molecular formula C13H8BrClF4N2O2S and a molecular weight of 447.64 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID3535479
Molecular FormulaC13H8BrClF4N2O2S
Molecular Weight447.64 g/mol
Exact Mass445.91
IUPAC Name5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCc1cc(F)cc(C(F)(F)F)c1)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C13H8BrClF4N2O2S/c14-11-4-10(6-20-12(11)15)24(22,23)21-5-7-1-8(13(17,18)19)3-9(16)2-7/h1-4,6,21H,5H2
InChIKeyDFOFYGGWKLCLNN-UHFFFAOYSA-N
XLogP4.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.13
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-6-chloro-N-[(2,5-dichlorophenyl)methyl]pyridine-3-sulfonamide
CID 3838244
5-bromo-6-chloro-N-(furan-2-ylmethyl)pyridine-3-sulfonamide
CID 1034230
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3862785
N-(5-bromo-6-chloro-3-pyridinyl)-3,5-difluorobenzenesulfonamide
CID 104826709
4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000551
3,5-bis(trifluoromethyl)-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3471758
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892
5,6-dichloro-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 64623963
5-bromo-6-chloro-N-propan-2-ylpyridine-3-sulfonamide
CID 826872
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
5-bromo-6-chloro-N-[2-(4-ethoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 4686096
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide (CID 3535479) is 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide is O=S(=O)(NCc1cc(F)cc(C(F)(F)F)c1)c1cnc(Cl)c(Br)c1.
What is the InChIKey of 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is DFOFYGGWKLCLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF4N2O2S/c14-11-4-10(6-20-12(11)15)24(22,23)21-5-7-1-8(13(17,18)19)3-9(16)2-7/h1-4,6,21H,5H2.
What are the key properties of 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide?
5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 447.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 3535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).