methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate

C18H22ClN3O5S — CID 24602989

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C18H22ClN3O5S/c1-12-17(13(2)27-20-12)28(24,25)22-10-8-21(9-11-22)16(18(23)26-3)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3
InChIKeyXXRWRYGIACWUAU-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate (PubChem CID 24602989) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
PubChem CID24602989
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
InChIInChI=1S/C18H22ClN3O5S/c1-12-17(13(2)27-20-12)28(24,25)22-10-8-21(9-11-22)16(18(23)26-3)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3
InChIKeyXXRWRYGIACWUAU-UHFFFAOYSA-N
XLogP2.17
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetate
CID 55573977
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55508704
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 24658952
methyl 2-(2-chlorophenyl)-2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetate
CID 43049793
methyl 2-(2-chlorophenyl)-2-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetate
CID 42932123
(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41436170
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 17481326
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
methyl 2-(2-chlorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetate
CID 42891125
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 51878850

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate (CID 24602989) is methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate?
The InChIKey is XXRWRYGIACWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-12-17(13(2)27-20-12)28(24,25)22-10-8-21(9-11-22)16(18(23)26-3)14-6-4-5-7-15(14)19/h4-7,16H,8-11H2,1-3H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate has a molecular weight of 427.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 24602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).