[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone

C22H20FN3O6S — CID 55637912

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)on1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H20FN3O6S/c23-17-4-2-1-3-16(17)20-14-18(24-32-20)22(27)25-7-9-26(10-8-25)33(28,29)15-5-6-19-21(13-15)31-12-11-30-19/h1-6,13-14H,7-12H2
InChIKeyXUEKKEJHAXQQDV-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.40
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 55637912) has the molecular formula C22H20FN3O6S and a molecular weight of 473.48 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID55637912
Molecular FormulaC22H20FN3O6S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)on1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H20FN3O6S/c23-17-4-2-1-3-16(17)20-14-18(24-32-20)22(27)25-7-9-26(10-8-25)33(28,29)15-5-6-19-21(13-15)31-12-11-30-19/h1-6,13-14H,7-12H2
InChIKeyXUEKKEJHAXQQDV-UHFFFAOYSA-N
XLogP2.40
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
(5-phenyl-1,2-oxazol-3-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46649465
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134011505
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 24665275
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 4798352
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone (CID 55637912) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2ccccc2F)on1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is XUEKKEJHAXQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6S/c23-17-4-2-1-3-16(17)20-14-18(24-32-20)22(27)25-7-9-26(10-8-25)33(28,29)15-5-6-19-21(13-15)31-12-11-30-19/h1-6,13-14H,7-12H2.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 473.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 55637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).