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

C21H22N4O4S — CID 62705153

IUPAC[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H22N4O4S/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/h1-7,12-13,17H,8-11,14-15H2
InChIKeyCWYLFPFNCFKYAI-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.80
Rot. Bonds4

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

[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705153) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705153
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H22N4O4S/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/h1-7,12-13,17H,8-11,14-15H2
InChIKeyCWYLFPFNCFKYAI-UHFFFAOYSA-N
XLogP1.80
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705153) is [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2ccc3occc3c2)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is CWYLFPFNCFKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/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/h1-7,12-13,17H,8-11,14-15H2.
What are the key properties of [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzofuran-5-ylsulfonyl)azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).