(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C21H31FN3O3S+ — CID 8688198

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O3S/c1-17(21(26)23-12-11-18-5-3-2-4-6-18)24-13-15-25(16-14-24)29(27,28)20-9-7-19(22)8-10-20/h5,7-10,17H,2-4,6,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyZZEBMTODVPFDNB-QGZVFWFLSA-O
MW424.56 g/mol
LogP1.11
Rot. Bonds7

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8688198) has the molecular formula C21H31FN3O3S+ and a molecular weight of 424.56 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8688198
Molecular FormulaC21H31FN3O3S+
Molecular Weight424.56 g/mol
Exact Mass424.21
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O3S/c1-17(21(26)23-12-11-18-5-3-2-4-6-18)24-13-15-25(16-14-24)29(27,28)20-9-7-19(22)8-10-20/h5,7-10,17H,2-4,6,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyZZEBMTODVPFDNB-QGZVFWFLSA-O
XLogP1.11
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 51.11
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-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 71856999
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624090
N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194488
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151037
N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24540008
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108959319

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8688198) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is ZZEBMTODVPFDNB-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H30FN3O3S/c1-17(21(26)23-12-11-18-5-3-2-4-6-18)24-13-15-25(16-14-24)29(27,28)20-9-7-19(22)8-10-20/h5,7-10,17H,2-4,6,11-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 424.56 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8688198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).