4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide

C13H18BrFN2O2S — CID 116527979

IUPAC4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C13H18BrFN2O2S/c1-13(5-2-6-16-8-13)9-17-20(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,16-17H,2,5-6,8-9H2,1H3
InChIKeyUFIYANPCWVLFJT-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.26
Rot. Bonds4

About 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide

4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide (PubChem CID 116527979) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
PubChem CID116527979
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C13H18BrFN2O2S/c1-13(5-2-6-16-8-13)9-17-20(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,16-17H,2,5-6,8-9H2,1H3
InChIKeyUFIYANPCWVLFJT-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720825
5-chloro-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720844
4-cyano-2-methyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 106999019
4-tert-butyl-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720862
1,3-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 120720870
4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 120720759
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
N-[(3-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720704
4-bromo-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 116528715
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
N-[(3-methylpiperidin-3-yl)methyl]pyridine-3-sulfonamide;hydrochloride
CID 120720795
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide (CID 116527979) is 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2ccc(Br)cc2F)CCCNC1.
What is the InChIKey of 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is UFIYANPCWVLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-13(5-2-6-16-8-13)9-17-20(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,16-17H,2,5-6,8-9H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide?
4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 365.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(3-methylpiperidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 116527979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).