(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium

C21H35N3O3S+2 — CID 9036682

IUPAC(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-19(2)16-23-13-14-27-21(18-23)17-22-9-11-24(12-10-22)28(25,26)15-8-20-6-4-3-5-7-20/h3-8,15,19,21H,9-14,16-18H2,1-2H3/p+2/b15-8+/t21-/m0/s1
InChIKeyZMIDINSIXOKDMT-OMKLEDIQSA-P
MW409.60 g/mol
LogP-0.87
Rot. Bonds7

About (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium

(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium (PubChem CID 9036682) has the molecular formula C21H35N3O3S+2 and a molecular weight of 409.60 g/mol. Its IUPAC name is (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
PubChem CID9036682
Molecular FormulaC21H35N3O3S+2
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-19(2)16-23-13-14-27-21(18-23)17-22-9-11-24(12-10-22)28(25,26)15-8-20-6-4-3-5-7-20/h3-8,15,19,21H,9-14,16-18H2,1-2H3/p+2/b15-8+/t21-/m0/s1
InChIKeyZMIDINSIXOKDMT-OMKLEDIQSA-P
XLogP-0.87
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium with MolForge

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Related Compounds

(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9036842
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
[4-[(E)-2-phenylethenyl]sulfonylmorpholin-2-yl]methanamine
CID 114398466
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium?
The IUPAC name of (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium (CID 9036682) is (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium.
What is the SMILES notation for (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium?
The canonical SMILES for (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium is CC(C)C[NH+]1CCO[C@@H](C[NH+]2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1.
What is the InChIKey of (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium?
The InChIKey is ZMIDINSIXOKDMT-OMKLEDIQSA-P. The full InChI is InChI=1S/C21H33N3O3S/c1-19(2)16-23-13-14-27-21(18-23)17-22-9-11-24(12-10-22)28(25,26)15-8-20-6-4-3-5-7-20/h3-8,15,19,21H,9-14,16-18H2,1-2H3/p+2/b15-8+/t21-/m0/s1.
What are the key properties of (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium?
(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium has a molecular weight of 409.60 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 9036682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).