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

C18H18FN3O4S — CID 2663721

IUPAC3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O4S/c19-14-5-1-4-8-17(14)27(24,25)21-11-9-20(10-12-21)13-22-15-6-2-3-7-16(15)26-18(22)23/h1-8H,9-13H2
InChIKeyMBWRZTXKYZPIFN-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.70
Rot. Bonds4

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

3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 2663721) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID2663721
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O4S/c19-14-5-1-4-8-17(14)27(24,25)21-11-9-20(10-12-21)13-22-15-6-2-3-7-16(15)26-18(22)23/h1-8H,9-13H2
InChIKeyMBWRZTXKYZPIFN-UHFFFAOYSA-N
XLogP1.70
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260
3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 27074799
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42911287
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46574009
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one
CID 56813268
3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9206469

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 2663721) is 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is MBWRZTXKYZPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-14-5-1-4-8-17(14)27(24,25)21-11-9-20(10-12-21)13-22-15-6-2-3-7-16(15)26-18(22)23/h1-8H,9-13H2.
What are the key properties of 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 391.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).