6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole

C26H23FN4O3S — CID 118382295

IUPAC6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc3nc(CN4CCNCC4)oc3c2)c2ccc(F)cc21
InChIInChI=1S/C26H23FN4O3S/c27-19-7-8-21-22(16-31(24(21)15-19)35(32,33)20-4-2-1-3-5-20)18-6-9-23-25(14-18)34-26(29-23)17-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17H2
InChIKeyAOXJKLVDBYSSFQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.23
Rot. Bonds5

About 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole

6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 118382295) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
PubChem CID118382295
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc3nc(CN4CCNCC4)oc3c2)c2ccc(F)cc21
InChIInChI=1S/C26H23FN4O3S/c27-19-7-8-21-22(16-31(24(21)15-19)35(32,33)20-4-2-1-3-5-20)18-6-9-23-25(14-18)34-26(29-23)17-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17H2
InChIKeyAOXJKLVDBYSSFQ-UHFFFAOYSA-N
XLogP4.23
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole (CID 118382295) is 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole is O=S(=O)(c1ccccc1)n1cc(-c2ccc3nc(CN4CCNCC4)oc3c2)c2ccc(F)cc21.
What is the InChIKey of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is AOXJKLVDBYSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c27-19-7-8-21-22(16-31(24(21)15-19)35(32,33)20-4-2-1-3-5-20)18-6-9-23-25(14-18)34-26(29-23)17-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17H2.
What are the key properties of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 490.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(piperazin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 118382295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).