2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol

C22H27N5O3S — CID 4968917

IUPAC2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol
SMILESO=S(=O)(C=Cc1ccccc1)N1CCN(Cn2c(NCCO)nc3ccccc32)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)
InChIKeyFOEMUHLMETZRKU-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.02
Rot. Bonds8

About 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol

2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol (PubChem CID 4968917) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol
PubChem CID4968917
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol
SMILESO=S(=O)(C=Cc1ccccc1)N1CCN(Cn2c(NCCO)nc3ccccc32)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)
InChIKeyFOEMUHLMETZRKU-UHFFFAOYSA-N
XLogP2.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol with MolForge

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Related Compounds

2-[[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzimidazol-2-yl]amino]ethanol
CID 4787112
2-[[3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1H-benzimidazol-3-ium-2-yl]amino]ethanol
CID 2475226
2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 51142185
2-[(1-benzylbenzimidazol-2-yl)amino]ethanol
CID 2772581
2-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]amino]ethanol chloride
CID 53313615
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 4834365
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
1-benzyl-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 6216931

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol?
The IUPAC name of 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol (CID 4968917) is 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol is O=S(=O)(C=Cc1ccccc1)N1CCN(Cn2c(NCCO)nc3ccccc32)CC1.
What is the InChIKey of 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol?
The InChIKey is FOEMUHLMETZRKU-UHFFFAOYSA-N. 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).
What are the key properties of 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol?
2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol has a molecular weight of 441.56 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]benzimidazol-2-yl]amino]ethanol is sourced from PubChem (CID 4968917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).