4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

C13H12BrFN2O2S — CID 103697191

IUPAC4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-17(9-10-3-2-6-16-8-10)20(18,19)11-4-5-12(14)13(15)7-11/h2-8H,9H2,1H3
InChIKeyOUUKLKFKPUHRCN-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.80
Rot. Bonds4

About 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 103697191) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID103697191
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-17(9-10-3-2-6-16-8-10)20(18,19)11-4-5-12(14)13(15)7-11/h2-8H,9H2,1H3
InChIKeyOUUKLKFKPUHRCN-UHFFFAOYSA-N
XLogP2.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 116528118
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
5-amino-2,4-difluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563355
4-bromo-3-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 113242535
4-bromo-N-[(2-chlorophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697187
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79178544
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
4-bromo-N-(cyclopropylmethyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697406

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 103697191) is 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is CN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is OUUKLKFKPUHRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-17(9-10-3-2-6-16-8-10)20(18,19)11-4-5-12(14)13(15)7-11/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).