6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C17H16FN3O4S — CID 3379018

IUPAC6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1
InChIInChI=1S/C17H16FN3O4S/c18-12-1-3-13(4-2-12)20-7-9-21(10-8-20)26(23,24)14-5-6-15-16(11-14)25-17(22)19-15/h1-6,11H,7-10H2,(H,19,22)
InChIKeyLWEAWZKRZMHSSG-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.77
Rot. Bonds3

About 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 3379018) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID3379018
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1
InChIInChI=1S/C17H16FN3O4S/c18-12-1-3-13(4-2-12)20-7-9-21(10-8-20)26(23,24)14-5-6-15-16(11-14)25-17(22)19-15/h1-6,11H,7-10H2,(H,19,22)
InChIKeyLWEAWZKRZMHSSG-UHFFFAOYSA-N
XLogP1.77
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Besonprodil
CID 156328
N-(2,5-dimethylphenyl)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]acetamide
CID 50919367
3-Methyl-2-oxo-N-phenyl-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 564213
N-(2-Fluorophenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 611342
N-(4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 728803
2,3-Dihydro-2-oxobenzoxazole-6-sulphonamide
CID 89878
4-Fluoro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzenesulfonamide
CID 44403225
N-[4-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-phenyl]-acetamide
CID 1093454
N,3-dimethyl-2-oxo-N-phenyl-1,3-benzoxazole-6-sulfonamide
CID 1093455
3-Methyl-6-(4-methyl-piperidine-1-sulfonyl)-3H-benzooxazol-2-one
CID 1093465
N-cyclohexyl-N-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonamide
CID 1828480
2-Oxo-6-(piperidine-1-sulfonyl)-benzooxazole-3-carboxylic acid ethyl ester
CID 558625

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 3379018) is 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2o1.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is LWEAWZKRZMHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c18-12-1-3-13(4-2-12)20-7-9-21(10-8-20)26(23,24)14-5-6-15-16(11-14)25-17(22)19-15/h1-6,11H,7-10H2,(H,19,22).
What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 377.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3379018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).