4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one

C13H16N2O4S — CID 63362855

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O4S/c1-9-13(16)14-5-6-15(9)20(17,18)11-2-3-12-10(8-11)4-7-19-12/h2-3,8-9H,4-7H2,1H3,(H,14,16)
InChIKeyMBXSKJMPPHHRNP-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.13
Rot. Bonds2

About 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one

4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one (PubChem CID 63362855) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one
PubChem CID63362855
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O4S/c1-9-13(16)14-5-6-15(9)20(17,18)11-2-3-12-10(8-11)4-7-19-12/h2-3,8-9H,4-7H2,1H3,(H,14,16)
InChIKeyMBXSKJMPPHHRNP-UHFFFAOYSA-N
XLogP0.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one (CID 63362855) is 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one?
The InChIKey is MBXSKJMPPHHRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-13(16)14-5-6-15(9)20(17,18)11-2-3-12-10(8-11)4-7-19-12/h2-3,8-9H,4-7H2,1H3,(H,14,16).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one?
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one has a molecular weight of 296.35 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).