3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C19H16F3N3O5S — CID 134028578

IUPAC3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H16F3N3O5S/c20-12-5-6-15(18(22)17(12)21)31(28,29)24-9-7-23(8-10-24)16(26)11-25-13-3-1-2-4-14(13)30-19(25)27/h1-6H,7-11H2
InChIKeyPAEAQPSYJHAJGK-UHFFFAOYSA-N
MW455.41 g/mol
LogP1.54
Rot. Bonds4

About 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 134028578) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID134028578
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H16F3N3O5S/c20-12-5-6-15(18(22)17(12)21)31(28,29)24-9-7-23(8-10-24)16(26)11-25-13-3-1-2-4-14(13)30-19(25)27/h1-6H,7-11H2
InChIKeyPAEAQPSYJHAJGK-UHFFFAOYSA-N
XLogP1.54
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 38076106
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 31605213
3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 86266950
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
CID 55389656
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
3-[2-[4-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 154854112
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
3-[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 46579431

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 134028578) is 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is PAEAQPSYJHAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c20-12-5-6-15(18(22)17(12)21)31(28,29)24-9-7-23(8-10-24)16(26)11-25-13-3-1-2-4-14(13)30-19(25)27/h1-6H,7-11H2.
What are the key properties of 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 455.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 134028578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).