phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

C21H28N2O4S+2 — CID 9126882

IUPACphenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
SMILESO=S(=O)(CC[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Oc1ccccc1
InChIInChI=1S/C21H26N2O4S/c24-28(25,27-20-4-2-1-3-5-20)15-13-22-9-11-23(12-10-22)17-18-6-7-21-19(16-18)8-14-26-21/h1-7,16H,8-15,17H2/p+2
InChIKeyPDVVHUGGRZOZFW-UHFFFAOYSA-P
MW404.53 g/mol
LogP-0.69
Rot. Bonds7

About phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate (PubChem CID 9126882) has the molecular formula C21H28N2O4S+2 and a molecular weight of 404.53 g/mol. Its IUPAC name is phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
PubChem CID9126882
Molecular FormulaC21H28N2O4S+2
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Namephenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
SMILESO=S(=O)(CC[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Oc1ccccc1
InChIInChI=1S/C21H26N2O4S/c24-28(25,27-20-4-2-1-3-5-20)15-13-22-9-11-23(12-10-22)17-18-6-7-21-19(16-18)8-14-26-21/h1-7,16H,8-15,17H2/p+2
InChIKeyPDVVHUGGRZOZFW-UHFFFAOYSA-P
XLogP-0.69
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
(2R)-N-cyclopropyl-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 9127245
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9324179
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110792439
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127292
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate (CID 9126882) is phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate is O=S(=O)(CC[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The InChIKey is PDVVHUGGRZOZFW-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N2O4S/c24-28(25,27-20-4-2-1-3-5-20)15-13-22-9-11-23(12-10-22)17-18-6-7-21-19(16-18)8-14-26-21/h1-7,16H,8-15,17H2/p+2.
What are the key properties of phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate has a molecular weight of 404.53 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate is sourced from PubChem (CID 9126882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).