(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

C21H25FN3O3S+ — CID 9493373

IUPAC(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-17(21(26)23-20-9-5-8-19(22)16-20)24-11-13-25(14-12-24)29(27,28)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3,(H,23,26)/p+1/b15-10+/t17-/m1/s1
InChIKeyLXHFRIDZJUHRSV-IUYQLWOBSA-O
MW418.51 g/mol
LogP1.35
Rot. Bonds6

About (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 9493373) has the molecular formula C21H25FN3O3S+ and a molecular weight of 418.51 g/mol. Its IUPAC name is (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID9493373
Molecular FormulaC21H25FN3O3S+
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Name(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-17(21(26)23-20-9-5-8-19(22)16-20)24-11-13-25(14-12-24)29(27,28)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3,(H,23,26)/p+1/b15-10+/t17-/m1/s1
InChIKeyLXHFRIDZJUHRSV-IUYQLWOBSA-O
XLogP1.35
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493399
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2R)-N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275850
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 2439042
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(3-fluorophenyl)propanamide
CID 9249008
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (CID 9493373) is (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)Nc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is LXHFRIDZJUHRSV-IUYQLWOBSA-O. The full InChI is InChI=1S/C21H24FN3O3S/c1-17(21(26)23-20-9-5-8-19(22)16-20)24-11-13-25(14-12-24)29(27,28)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3,(H,23,26)/p+1/b15-10+/t17-/m1/s1.
What are the key properties of (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 418.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9493373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).