3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C21H25N3O4S — CID 46574009

IUPAC3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CCn3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-7-8-17(2)20(15-16)29(26,27)23-12-9-22(10-13-23)11-14-24-18-5-3-4-6-19(18)28-21(24)25/h3-8,15H,9-14H2,1-2H3
InChIKeyULAFEKOIBCZIQW-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.22
Rot. Bonds5

About 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 46574009) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID46574009
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CCn3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-16-7-8-17(2)20(15-16)29(26,27)23-12-9-22(10-13-23)11-14-24-18-5-3-4-6-19(18)28-21(24)25/h3-8,15H,9-14H2,1-2H3
InChIKeyULAFEKOIBCZIQW-UHFFFAOYSA-N
XLogP2.22
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
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
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8694193

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 46574009) is 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(CCn3c(=O)oc4ccccc43)CC2)c1.
What is the InChIKey of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ULAFEKOIBCZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16-7-8-17(2)20(15-16)29(26,27)23-12-9-22(10-13-23)11-14-24-18-5-3-4-6-19(18)28-21(24)25/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 415.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 46574009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).