[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C23H25N3O4S — CID 5309155

IUPAC[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIInChI=1S/C23H25N3O4S/c1-2-18-7-3-4-8-21(18)31(28,29)17-19-10-11-20(30-19)23(27)26-15-13-25(14-16-26)22-9-5-6-12-24-22/h3-12H,2,13-17H2,1H3
InChIKeyBXGVSWPUZPIBFF-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.17
Rot. Bonds6

About [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 5309155) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID5309155
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIInChI=1S/C23H25N3O4S/c1-2-18-7-3-4-8-21(18)31(28,29)17-19-10-11-20(30-19)23(27)26-15-13-25(14-16-26)22-9-5-6-12-24-22/h3-12H,2,13-17H2,1H3
InChIKeyBXGVSWPUZPIBFF-UHFFFAOYSA-N
XLogP3.17
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 5309155) is [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1.
What is the InChIKey of [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BXGVSWPUZPIBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-18-7-3-4-8-21(18)31(28,29)17-19-10-11-20(30-19)23(27)26-15-13-25(14-16-26)22-9-5-6-12-24-22/h3-12H,2,13-17H2,1H3.
What are the key properties of [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 439.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-ethylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 5309155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).