1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C20H25N3O4S — CID 4786231

IUPAC1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2)13-15-5-4-6-17(19(15)27-20)26-18-8-7-16(14-21-18)28(24,25)23-11-9-22(3)10-12-23/h4-8,14H,9-13H2,1-3H3
InChIKeyLBRJKROIFLNJLW-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.52
Rot. Bonds4

About 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 4786231) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID4786231
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC1
InChIInChI=1S/C20H25N3O4S/c1-20(2)13-15-5-4-6-17(19(15)27-20)26-18-8-7-16(14-21-18)28(24,25)23-11-9-22(3)10-12-23/h4-8,14H,9-13H2,1-3H3
InChIKeyLBRJKROIFLNJLW-UHFFFAOYSA-N
XLogP2.52
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 4786231) is 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC1.
What is the InChIKey of 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is LBRJKROIFLNJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2)13-15-5-4-6-17(19(15)27-20)26-18-8-7-16(14-21-18)28(24,25)23-11-9-22(3)10-12-23/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 403.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 4786231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).