[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone

C21H18Cl2FN3O4S — CID 26263670

IUPAC[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2FN3O4S/c1-13-18(20(25-31-13)19-16(23)3-2-4-17(19)24)21(28)26-9-11-27(12-10-26)32(29,30)15-7-5-14(22)6-8-15/h2-8H,9-12H2,1H3
InChIKeyHXZCBQIPJMUMRM-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.24
Rot. Bonds4

About [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26263670) has the molecular formula C21H18Cl2FN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26263670
Molecular FormulaC21H18Cl2FN3O4S
Molecular Weight498.36 g/mol
Exact Mass497.04
IUPAC Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2FN3O4S/c1-13-18(20(25-31-13)19-16(23)3-2-4-17(19)24)21(28)26-9-11-27(12-10-26)32(29,30)15-7-5-14(22)6-8-15/h2-8H,9-12H2,1H3
InChIKeyHXZCBQIPJMUMRM-UHFFFAOYSA-N
XLogP4.24
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 27364501
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 34342771
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 2812652
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 52726149
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119517807
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2741582
3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 26204353

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 26263670) is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HXZCBQIPJMUMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O4S/c1-13-18(20(25-31-13)19-16(23)3-2-4-17(19)24)21(28)26-9-11-27(12-10-26)32(29,30)15-7-5-14(22)6-8-15/h2-8H,9-12H2,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 498.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26263670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).