2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol

C22H28N5O3S+ — CID 2475226

IUPAC2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C[n+]2c(NCCO)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H27N5O3S/c28-16-11-23-22-24-20-8-4-5-9-21(20)27(22)18-25-12-14-26(15-13-25)31(29,30)17-10-19-6-2-1-3-7-19/h1-10,17,28H,11-16,18H2,(H,23,24)/p+1/b17-10+
InChIKeyFOEMUHLMETZRKU-LICLKQGHSA-O
MW442.57 g/mol
LogP1.44
Rot. Bonds8

About 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol

2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol (PubChem CID 2475226) has the molecular formula C22H28N5O3S+ and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol
PubChem CID2475226
Molecular FormulaC22H28N5O3S+
Molecular Weight442.57 g/mol
Exact Mass442.19
IUPAC Name2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C[n+]2c(NCCO)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H27N5O3S/c28-16-11-23-22-24-20-8-4-5-9-21(20)27(22)18-25-12-14-26(15-13-25)31(29,30)17-10-19-6-2-1-3-7-19/h1-10,17,28H,11-16,18H2,(H,23,24)/p+1/b17-10+
InChIKeyFOEMUHLMETZRKU-LICLKQGHSA-O
XLogP1.44
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol
CID 4968917
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
1-(2-methyl-1H-indol-3-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 3913869
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
2-(1H-indol-3-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496756
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 30790468
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
1H-indol-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9326935

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol?
The IUPAC name of 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol (CID 2475226) is 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol?
The canonical SMILES for 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol is O=S(=O)(/C=C/c1ccccc1)N1CCN(C[n+]2c(NCCO)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol?
The InChIKey is FOEMUHLMETZRKU-LICLKQGHSA-O. The full InChI is InChI=1S/C22H27N5O3S/c28-16-11-23-22-24-20-8-4-5-9-21(20)27(22)18-25-12-14-26(15-13-25)31(29,30)17-10-19-6-2-1-3-7-19/h1-10,17,28H,11-16,18H2,(H,23,24)/p+1/b17-10+.
What are the key properties of 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol?
2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol has a molecular weight of 442.57 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol is sourced from PubChem (CID 2475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).