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

C20H20FN3O4S — CID 9428258

IUPAC3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O4S/c21-15-5-7-16(8-6-15)29(26,27)24-13-11-23(12-14-24)20(25)10-9-19-22-17-3-1-2-4-18(17)28-19/h1-8H,9-14H2
InChIKeyLAXRIOAPQBTLPU-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.43
Rot. Bonds5

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

3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 9428258) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID9428258
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O4S/c21-15-5-7-16(8-6-15)29(26,27)24-13-11-23(12-14-24)20(25)10-9-19-22-17-3-1-2-4-18(17)28-19/h1-8H,9-14H2
InChIKeyLAXRIOAPQBTLPU-UHFFFAOYSA-N
XLogP2.43
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 26082227
1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168309
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27450655
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55486650
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 9428258) is 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is LAXRIOAPQBTLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-15-5-7-16(8-6-15)29(26,27)24-13-11-23(12-14-24)20(25)10-9-19-22-17-3-1-2-4-18(17)28-19/h1-8H,9-14H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 417.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 9428258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).