2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C20H23N3O5S — CID 41397481

IUPAC2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1NCC(=O)N1CCN(S(C)(=O)=O)CC1)oc1ccccc12
InChIInChI=1S/C20H23N3O5S/c1-27-19-11-15-14-5-3-4-6-17(14)28-18(15)12-16(19)21-13-20(24)22-7-9-23(10-8-22)29(2,25)26/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyZGGDZFXIOZTBTH-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.11
Rot. Bonds5

About 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 41397481) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID41397481
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1NCC(=O)N1CCN(S(C)(=O)=O)CC1)oc1ccccc12
InChIInChI=1S/C20H23N3O5S/c1-27-19-11-15-14-5-3-4-6-17(14)28-18(15)12-16(19)21-13-20(24)22-7-9-23(10-8-22)29(2,25)26/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyZGGDZFXIOZTBTH-UHFFFAOYSA-N
XLogP2.11
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_A(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 41397481) is 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is COc1cc2c(cc1NCC(=O)N1CCN(S(C)(=O)=O)CC1)oc1ccccc12.
What is the InChIKey of 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZGGDZFXIOZTBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-27-19-11-15-14-5-3-4-6-17(14)28-18(15)12-16(19)21-13-20(24)22-7-9-23(10-8-22)29(2,25)26/h3-6,11-12,21H,7-10,13H2,1-2H3.
What are the key properties of 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 417.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 41397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).