N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C20H26N3O4S+ — CID 8689744

IUPACN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C20H25N3O4S/c1-17(19-8-5-14-27-19)21-20(24)16-22-10-12-23(13-11-22)28(25,26)15-9-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,21,24)/p+1/b15-9+/t17-/m0/s1
InChIKeyNZBTUOOLZQJYBN-FVLHSZHDSA-O
MW404.51 g/mol
LogP0.66
Rot. Bonds7

About N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8689744) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8689744
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C20H25N3O4S/c1-17(19-8-5-14-27-19)21-20(24)16-22-10-12-23(13-11-22)28(25,26)15-9-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,21,24)/p+1/b15-9+/t17-/m0/s1
InChIKeyNZBTUOOLZQJYBN-FVLHSZHDSA-O
XLogP0.66
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8690901
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596471
(E)-N-[(1R)-1-(furan-2-yl)ethyl]-3-phenylprop-2-enamide
CID 8856139
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795448
N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553819

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8689744) is N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccco1.
What is the InChIKey of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is NZBTUOOLZQJYBN-FVLHSZHDSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-17(19-8-5-14-27-19)21-20(24)16-22-10-12-23(13-11-22)28(25,26)15-9-18-6-3-2-4-7-18/h2-9,14-15,17H,10-13,16H2,1H3,(H,21,24)/p+1/b15-9+/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8689744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).