1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one

C23H23ClFN3O4S — CID 51045447

IUPAC1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23ClFN3O4S/c1-2-3-20(29)27-12-14-28(15-13-27)23-22(33(30,31)19-10-6-17(24)7-11-19)26-21(32-23)16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyKXHFZGLYBYDQPQ-UHFFFAOYSA-N
MW491.97 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one

1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (PubChem CID 51045447) has the molecular formula C23H23ClFN3O4S and a molecular weight of 491.97 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
PubChem CID51045447
Molecular FormulaC23H23ClFN3O4S
Molecular Weight491.97 g/mol
Exact Mass491.11
IUPAC Name1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23ClFN3O4S/c1-2-3-20(29)27-12-14-28(15-13-27)23-22(33(30,31)19-10-6-17(24)7-11-19)26-21(32-23)16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyKXHFZGLYBYDQPQ-UHFFFAOYSA-N
XLogP4.42
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 45032851
1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048957
5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
CID 18890386
1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045430
1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 53044991
[4-[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 51045458
2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18826180
4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-fluorophenyl)-1,3-oxazole
CID 18825753
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825915
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
4-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]morpholine
CID 18826217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one (CID 51045447) is 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
The InChIKey is KXHFZGLYBYDQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4S/c1-2-3-20(29)27-12-14-28(15-13-27)23-22(33(30,31)19-10-6-17(24)7-11-19)26-21(32-23)16-4-8-18(25)9-5-16/h4-11H,2-3,12-15H2,1H3.
What are the key properties of 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one?
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one has a molecular weight of 491.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 51045447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).