(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

C16H23FN3O3S+ — CID 9493174

IUPAC(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h3-7,13H,1,8-12H2,2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyGIZYQIYFETZITN-CYBMUJFWSA-O
MW356.44 g/mol
LogP-0.59
Rot. Bonds6

About (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (PubChem CID 9493174) has the molecular formula C16H23FN3O3S+ and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
PubChem CID9493174
Molecular FormulaC16H23FN3O3S+
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h3-7,13H,1,8-12H2,2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyGIZYQIYFETZITN-CYBMUJFWSA-O
XLogP-0.59
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493018
(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493299
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493105
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8688198
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (CID 9493174) is (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The InChIKey is GIZYQIYFETZITN-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H22FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h3-7,13H,1,8-12H2,2H3,(H,18,21)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide has a molecular weight of 356.44 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 9493174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).