(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C20H25FN3O3S+ — CID 8517053

IUPAC(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H24FN3O3S/c1-16(20(25)22-15-17-6-3-2-4-7-17)23-10-12-24(13-11-23)28(26,27)19-9-5-8-18(21)14-19/h2-9,14,16H,10-13,15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyHOBPGXIJRKJAJZ-INIZCTEOSA-O
MW406.50 g/mol
LogP0.42
Rot. Bonds6

About (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8517053) has the molecular formula C20H25FN3O3S+ and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8517053
Molecular FormulaC20H25FN3O3S+
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H24FN3O3S/c1-16(20(25)22-15-17-6-3-2-4-7-17)23-10-12-24(13-11-23)28(26,27)19-9-5-8-18(21)14-19/h2-9,14,16H,10-13,15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyHOBPGXIJRKJAJZ-INIZCTEOSA-O
XLogP0.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46630456
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8554223
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8517053) is (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is HOBPGXIJRKJAJZ-INIZCTEOSA-O. The full InChI is InChI=1S/C20H24FN3O3S/c1-16(20(25)22-15-17-6-3-2-4-7-17)23-10-12-24(13-11-23)28(26,27)19-9-5-8-18(21)14-19/h2-9,14,16H,10-13,15H2,1H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 406.50 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8517053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).