1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid

C17H26N2O4S — CID 150976053

IUPAC1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid
SMILESCC(c1ccc2c(c1)C(C)(C)C(N1CCN(C)CC1)O2)S(=O)(=O)O
InChIInChI=1S/C17H26N2O4S/c1-12(24(20,21)22)13-5-6-15-14(11-13)17(2,3)16(23-15)19-9-7-18(4)8-10-19/h5-6,11-12,16H,7-10H2,1-4H3,(H,20,21,22)
InChIKeyLPCROSMTGGZNBW-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.88
Rot. Bonds3

About 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid

1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid (PubChem CID 150976053) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid
PubChem CID150976053
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid
SMILESCC(c1ccc2c(c1)C(C)(C)C(N1CCN(C)CC1)O2)S(=O)(=O)O
InChIInChI=1S/C17H26N2O4S/c1-12(24(20,21)22)13-5-6-15-14(11-13)17(2,3)16(23-15)19-9-7-18(4)8-10-19/h5-6,11-12,16H,7-10H2,1-4H3,(H,20,21,22)
InChIKeyLPCROSMTGGZNBW-UHFFFAOYSA-N
XLogP1.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid?
The IUPAC name of 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid (CID 150976053) is 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid?
The canonical SMILES for 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid is CC(c1ccc2c(c1)C(C)(C)C(N1CCN(C)CC1)O2)S(=O)(=O)O.
What is the InChIKey of 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid?
The InChIKey is LPCROSMTGGZNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12(24(20,21)22)13-5-6-15-14(11-13)17(2,3)16(23-15)19-9-7-18(4)8-10-19/h5-6,11-12,16H,7-10H2,1-4H3,(H,20,21,22).
What are the key properties of 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid?
1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid has a molecular weight of 354.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(4-methylpiperazin-1-yl)-2H-1-benzofuran-5-yl]ethanesulfonic acid is sourced from PubChem (CID 150976053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).