4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

C18H22FN4O3S+ — CID 9255096

IUPAC4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H21FN4O3S/c1-14(21-27(25,26)17-4-2-15(19)3-5-17)18(24)23-12-10-22(11-13-23)16-6-8-20-9-7-16/h2-9,14,21H,10-13H2,1H3/p+1/t14-/m0/s1
InChIKeyVQTNWBZBAKRTML-AWEZNQCLSA-O
MW393.46 g/mol
LogP0.66
Rot. Bonds5

About 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 9255096) has the molecular formula C18H22FN4O3S+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID9255096
Molecular FormulaC18H22FN4O3S+
Molecular Weight393.46 g/mol
Exact Mass393.14
IUPAC Name4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H21FN4O3S/c1-14(21-27(25,26)17-4-2-15(19)3-5-17)18(24)23-12-10-22(11-13-23)16-6-8-20-9-7-16/h2-9,14,21H,10-13H2,1H3/p+1/t14-/m0/s1
InChIKeyVQTNWBZBAKRTML-AWEZNQCLSA-O
XLogP0.66
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 9255097
4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 124545824
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 4037453
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
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
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (CID 9255096) is 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is VQTNWBZBAKRTML-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H21FN4O3S/c1-14(21-27(25,26)17-4-2-15(19)3-5-17)18(24)23-12-10-22(11-13-23)16-6-8-20-9-7-16/h2-9,14,21H,10-13H2,1H3/p+1/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 393.46 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 9255096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).