2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide

C18H20BrFN2O3S — CID 86966763

IUPAC2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C18H20BrFN2O3S/c1-25-17-7-3-2-6-16(17)22-10-4-5-14(12-22)21-26(23,24)18-9-8-13(20)11-15(18)19/h2-3,6-9,11,14,21H,4-5,10,12H2,1H3
InChIKeyFMSMGNMABUYSCC-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide

2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide (PubChem CID 86966763) has the molecular formula C18H20BrFN2O3S and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
PubChem CID86966763
Molecular FormulaC18H20BrFN2O3S
Molecular Weight443.34 g/mol
Exact Mass442.04
IUPAC Name2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C18H20BrFN2O3S/c1-25-17-7-3-2-6-16(17)22-10-4-5-14(12-22)21-26(23,24)18-9-8-13(20)11-15(18)19/h2-3,6-9,11,14,21H,4-5,10,12H2,1H3
InChIKeyFMSMGNMABUYSCC-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966755
5-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylbenzenesulfonamide
CID 86966758
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
1-(2-chlorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 86966765
2-bromo-4-fluoro-N-(3-methylcyclohexyl)benzenesulfonamide
CID 47257511
2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylpropanamide
CID 86965751
2-bromo-4-fluoro-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672165
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
N-[1-(2-methoxyphenyl)piperidin-3-yl]-3,4-dimethylbenzamide
CID 86965644
2-bromo-N-(2,2-dimethyloxan-4-yl)-4-fluorobenzenesulfonamide
CID 115563559
2-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]cyclopentane-1-carboxamide
CID 110015870

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide (CID 86966763) is 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide is COc1ccccc1N1CCCC(NS(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide?
The InChIKey is FMSMGNMABUYSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S/c1-25-17-7-3-2-6-16(17)22-10-4-5-14(12-22)21-26(23,24)18-9-8-13(20)11-15(18)19/h2-3,6-9,11,14,21H,4-5,10,12H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide?
2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide has a molecular weight of 443.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 86966763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).