6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide

C20H22BrF2NO4S — CID 166387221

IUPAC6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)c1F
InChIInChI=1S/C20H22BrF2NO4S/c1-28-16-9-8-15(21)19(18(16)23)29(26,27)24-12-20(10-2-3-17(20)25)11-13-4-6-14(22)7-5-13/h4-9,17,24-25H,2-3,10-12H2,1H3
InChIKeyICPCXDOXYDHJMA-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.79
Rot. Bonds7

About 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide

6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide (PubChem CID 166387221) has the molecular formula C20H22BrF2NO4S and a molecular weight of 490.37 g/mol. Its IUPAC name is 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide
PubChem CID166387221
Molecular FormulaC20H22BrF2NO4S
Molecular Weight490.37 g/mol
Exact Mass489.04
IUPAC Name6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)c1F
InChIInChI=1S/C20H22BrF2NO4S/c1-28-16-9-8-15(21)19(18(16)23)29(26,27)24-12-20(10-2-3-17(20)25)11-13-4-6-14(22)7-5-13/h4-9,17,24-25H,2-3,10-12H2,1H3
InChIKeyICPCXDOXYDHJMA-UHFFFAOYSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]but-2-ynamide
CID 124872719
N-[[(1R,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-(methylsulfamoyl)benzamide
CID 100635936
4-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122033506
4-[[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]methyl]benzoic acid
CID 122033505
ethyl N-[(2S)-1-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 124860541
N-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]oxane-4-carboxamide
CID 125138903
1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122011844
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 124738221
(3R)-1-(cyclopropanecarbonyl)-N-[[(1R,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]piperidine-3-carboxamide
CID 100636090
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 100635862
1-(2-fluorophenyl)-N-[[(1R,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]pyrazole-4-carboxamide
CID 100636068

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide?
The IUPAC name of 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide (CID 166387221) is 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide?
The canonical SMILES for 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide is COc1ccc(Br)c(S(=O)(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)c1F.
What is the InChIKey of 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide?
The InChIKey is ICPCXDOXYDHJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2NO4S/c1-28-16-9-8-15(21)19(18(16)23)29(26,27)24-12-20(10-2-3-17(20)25)11-13-4-6-14(22)7-5-13/h4-9,17,24-25H,2-3,10-12H2,1H3.
What are the key properties of 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide?
6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide has a molecular weight of 490.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-N-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 166387221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).