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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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).