[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C21H24N4O4S — CID 62705487

IUPAC[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H24N4O4S/c26-21(24-10-8-23(9-11-24)18-3-6-22-7-4-18)17-14-25(15-17)30(27,28)19-1-2-20-16(13-19)5-12-29-20/h1-4,6-7,13,17H,5,8-12,14-15H2
InChIKeyWLTUMZHNMNHZMU-UHFFFAOYSA-N
MW428.51 g/mol
LogP0.99
Rot. Bonds4

About [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705487) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705487
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H24N4O4S/c26-21(24-10-8-23(9-11-24)18-3-6-22-7-4-18)17-14-25(15-17)30(27,28)19-1-2-20-16(13-19)5-12-29-20/h1-4,6-7,13,17H,5,8-12,14-15H2
InChIKeyWLTUMZHNMNHZMU-UHFFFAOYSA-N
XLogP0.99
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705487) is [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WLTUMZHNMNHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-21(24-10-8-23(9-11-24)18-3-6-22-7-4-18)17-14-25(15-17)30(27,28)19-1-2-20-16(13-19)5-12-29-20/h1-4,6-7,13,17H,5,8-12,14-15H2.
What are the key properties of [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 428.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).