3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

C20H20FN3O5S — CID 24681030

IUPAC3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H20FN3O5S/c1-14(24-16-7-3-4-8-17(16)29-20(24)26)19(25)22-10-12-23(13-11-22)30(27,28)18-9-5-2-6-15(18)21/h2-9,14H,10-13H2,1H3
InChIKeyWTBQFSNHGCTPIW-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.83
Rot. Bonds4

About 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 24681030) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
PubChem CID24681030
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H20FN3O5S/c1-14(24-16-7-3-4-8-17(16)29-20(24)26)19(25)22-10-12-23(13-11-22)30(27,28)18-9-5-2-6-15(18)21/h2-9,14H,10-13H2,1H3
InChIKeyWTBQFSNHGCTPIW-UHFFFAOYSA-N
XLogP1.83
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 42933319
3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18142226
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 96578085
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642099
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 51929656
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (CID 24681030) is 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is CC(C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is WTBQFSNHGCTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-14(24-16-7-3-4-8-17(16)29-20(24)26)19(25)22-10-12-23(13-11-22)30(27,28)18-9-5-2-6-15(18)21/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 433.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24681030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).