[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

C21H19F2N3O4S — CID 38488057

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)on2)cc1
InChIInChI=1S/C21H19F2N3O4S/c1-14-2-4-15(5-3-14)19-13-20(30-24-19)21(27)25-8-10-26(11-9-25)31(28,29)16-6-7-17(22)18(23)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXXIYABWLMHNKOW-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.07
Rot. Bonds4

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 38488057) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID38488057
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)on2)cc1
InChIInChI=1S/C21H19F2N3O4S/c1-14-2-4-15(5-3-14)19-13-20(30-24-19)21(27)25-8-10-26(11-9-25)31(28,29)16-6-7-17(22)18(23)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyXXIYABWLMHNKOW-UHFFFAOYSA-N
XLogP3.07
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55646198
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38408302
[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55971697
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55883188
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55646296
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55940824
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 55704390
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 16677482
[3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 92557995

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (CID 38488057) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)on2)cc1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is XXIYABWLMHNKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-14-2-4-15(5-3-14)19-13-20(30-24-19)21(27)25-8-10-26(11-9-25)31(28,29)16-6-7-17(22)18(23)12-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 447.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 38488057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).