1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine

C18H24N4O3S — CID 99836932

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine
SMILESCn1cc(N2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)cn1
InChIInChI=1S/C18H24N4O3S/c1-18(2)11-14-5-4-6-16(17(14)25-18)26(23,24)22-9-7-21(8-10-22)15-12-19-20(3)13-15/h4-6,12-13H,7-11H2,1-3H3
InChIKeyLQRDKLQGMCBFBW-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.64
Rot. Bonds3

About 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine (PubChem CID 99836932) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine
PubChem CID99836932
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine
SMILESCn1cc(N2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)cn1
InChIInChI=1S/C18H24N4O3S/c1-18(2)11-14-5-4-6-16(17(14)25-18)26(23,24)22-9-7-21(8-10-22)15-12-19-20(3)13-15/h4-6,12-13H,7-11H2,1-3H3
InChIKeyLQRDKLQGMCBFBW-UHFFFAOYSA-N
XLogP1.64
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine (CID 99836932) is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine is Cn1cc(N2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)cn1.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine?
The InChIKey is LQRDKLQGMCBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2)11-14-5-4-6-16(17(14)25-18)26(23,24)22-9-7-21(8-10-22)15-12-19-20(3)13-15/h4-6,12-13H,7-11H2,1-3H3.
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine?
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine has a molecular weight of 376.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(1-methylpyrazol-4-yl)piperazine is sourced from PubChem (CID 99836932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).