3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C22H27N3O4S — CID 42911287

IUPAC3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-17(2)18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)16-25-20-6-4-5-7-21(20)29-22(25)26/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUROWRIKFLGFYFB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.07
Rot. Bonds6

About 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 42911287) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID42911287
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-3-17(2)18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)16-25-20-6-4-5-7-21(20)29-22(25)26/h4-11,17H,3,12-16H2,1-2H3
InChIKeyUROWRIKFLGFYFB-UHFFFAOYSA-N
XLogP3.07
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 27074799
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 9439886
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2086252
5-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 51245978
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 42911287) is 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one is CCC(C)c1ccc(S(=O)(=O)N2CCN(Cn3c(=O)oc4ccccc43)CC2)cc1.
What is the InChIKey of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is UROWRIKFLGFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-17(2)18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)16-25-20-6-4-5-7-21(20)29-22(25)26/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 429.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 42911287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).