1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium

C22H30N4O2S+2 — CID 9310868

IUPAC1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
SMILESO=S(=O)(c1ccc(N2CC[NH+](C/C=C/c3ccccc3)CC2)[nH+]c1)N1CCCC1
InChIInChI=1S/C22H28N4O2S/c27-29(28,26-13-4-5-14-26)21-10-11-22(23-19-21)25-17-15-24(16-18-25)12-6-9-20-7-2-1-3-8-20/h1-3,6-11,19H,4-5,12-18H2/p+2/b9-6+
InChIKeyNUNCQVMLKPHSOY-RMKNXTFCSA-P
MW414.58 g/mol
LogP0.70
Rot. Bonds6

About 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium

1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium (PubChem CID 9310868) has the molecular formula C22H30N4O2S+2 and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
PubChem CID9310868
Molecular FormulaC22H30N4O2S+2
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
SMILESO=S(=O)(c1ccc(N2CC[NH+](C/C=C/c3ccccc3)CC2)[nH+]c1)N1CCCC1
InChIInChI=1S/C22H28N4O2S/c27-29(28,26-13-4-5-14-26)21-10-11-22(23-19-21)25-17-15-24(16-18-25)12-6-9-20-7-2-1-3-8-20/h1-3,6-11,19H,4-5,12-18H2/p+2/b9-6+
InChIKeyNUNCQVMLKPHSOY-RMKNXTFCSA-P
XLogP0.70
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium with MolForge

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Related Compounds

2-piperidin-1-yl-5-piperidin-1-ylsulfonylpyridin-1-ium
CID 9196184
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
1-methyl-4-(6-pyrrolidin-1-ylpyridin-1-ium-3-yl)sulfonylpiperazin-1-ium
CID 2450884
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 7377573
2-[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282203
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
4-[6-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
CID 9172535
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
4-(6-piperidin-1-ylpyridin-1-ium-3-yl)sulfonylmorpholine
CID 9196183
N-ethyl-6-(4-ethylpiperazin-4-ium-1-yl)-N-phenylpyridin-1-ium-3-sulfonamide
CID 9211443
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8831411

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium (CID 9310868) is 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium is O=S(=O)(c1ccc(N2CC[NH+](C/C=C/c3ccccc3)CC2)[nH+]c1)N1CCCC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium?
The InChIKey is NUNCQVMLKPHSOY-RMKNXTFCSA-P. The full InChI is InChI=1S/C22H28N4O2S/c27-29(28,26-13-4-5-14-26)21-10-11-22(23-19-21)25-17-15-24(16-18-25)12-6-9-20-7-2-1-3-8-20/h1-3,6-11,19H,4-5,12-18H2/p+2/b9-6+.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium?
1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium has a molecular weight of 414.58 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium is sourced from PubChem (CID 9310868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).