4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C19H21BrFN3O3S — CID 124545824

IUPAC4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrFN3O3S/c1-14(22-28(26,27)18-8-2-15(20)3-9-18)19(25)24-12-10-23(11-13-24)17-6-4-16(21)5-7-17/h2-9,14,22H,10-13H2,1H3/t14-/m0/s1
InChIKeyJZTKDRRRVXOILW-AWEZNQCLSA-N
MW470.36 g/mol
LogP2.60
Rot. Bonds5

About 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 124545824) has the molecular formula C19H21BrFN3O3S and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID124545824
Molecular FormulaC19H21BrFN3O3S
Molecular Weight470.36 g/mol
Exact Mass469.05
IUPAC Name4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrFN3O3S/c1-14(22-28(26,27)18-8-2-15(20)3-9-18)19(25)24-12-10-23(11-13-24)17-6-4-16(21)5-7-17/h2-9,14,22H,10-13H2,1H3/t14-/m0/s1
InChIKeyJZTKDRRRVXOILW-AWEZNQCLSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 4037453
4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 9255097
4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 9255096
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
4-bromo-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1006492
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 126371757
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 27661594
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 124545824) is 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is JZTKDRRRVXOILW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21BrFN3O3S/c1-14(22-28(26,27)18-8-2-15(20)3-9-18)19(25)24-12-10-23(11-13-24)17-6-4-16(21)5-7-17/h2-9,14,22H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 470.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 124545824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).