3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid

C20H20N2O5S — CID 3242744

IUPAC3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12
InChIInChI=1S/C20H20N2O5S/c1-14-17-13-16(7-8-18(17)27-19(14)20(23)24)28(25,26)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeySDRZKHLLCVTXPC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.95
Rot. Bonds4

About 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid

3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid (PubChem CID 3242744) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
PubChem CID3242744
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12
InChIInChI=1S/C20H20N2O5S/c1-14-17-13-16(7-8-18(17)27-19(14)20(23)24)28(25,26)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeySDRZKHLLCVTXPC-UHFFFAOYSA-N
XLogP2.95
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid (CID 3242744) is 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc12.
What is the InChIKey of 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
The InChIKey is SDRZKHLLCVTXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-14-17-13-16(7-8-18(17)27-19(14)20(23)24)28(25,26)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid?
3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3242744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).