3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C21H23N3O4S — CID 34181421

IUPAC3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c25-21-24(19-8-4-5-9-20(19)28-21)16-13-22-11-14-23(15-12-22)29(26,27)17-10-18-6-2-1-3-7-18/h1-10,17H,11-16H2/b17-10+
InChIKeyOVFJJHXDCYQXPI-LICLKQGHSA-N
MW413.50 g/mol
LogP2.21
Rot. Bonds6

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

3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 34181421) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID34181421
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4S/c25-21-24(19-8-4-5-9-20(19)28-21)16-13-22-11-14-23(15-12-22)29(26,27)17-10-18-6-2-1-3-7-18/h1-10,17H,11-16H2/b17-10+
InChIKeyOVFJJHXDCYQXPI-LICLKQGHSA-N
XLogP2.21
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46574009
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51663544
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
1-[2-(4-methoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 17486378
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
3-[2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99949576
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 50965892

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 34181421) is 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is OVFJJHXDCYQXPI-LICLKQGHSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-21-24(19-8-4-5-9-20(19)28-21)16-13-22-11-14-23(15-12-22)29(26,27)17-10-18-6-2-1-3-7-18/h1-10,17H,11-16H2/b17-10+.
What are the key properties of 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 413.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 34181421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).