4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C17H21Cl2N3O4S — CID 112798679

IUPAC4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H21Cl2N3O4S/c1-12-17(13(2)26-20-12)27(23,24)22-7-5-21(6-8-22)9-10-25-16-11-14(18)3-4-15(16)19/h3-4,11H,5-10H2,1-2H3
InChIKeySBJRIYKNFZULAS-UHFFFAOYSA-N
MW434.35 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 112798679) has the molecular formula C17H21Cl2N3O4S and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID112798679
Molecular FormulaC17H21Cl2N3O4S
Molecular Weight434.35 g/mol
Exact Mass433.06
IUPAC Name4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H21Cl2N3O4S/c1-12-17(13(2)26-20-12)27(23,24)22-7-5-21(6-8-22)9-10-25-16-11-14(18)3-4-15(16)19/h3-4,11H,5-10H2,1-2H3
InChIKeySBJRIYKNFZULAS-UHFFFAOYSA-N
XLogP2.98
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 42501959
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 17478178
4-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 17479583
4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080319
3-[[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 112796498
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
4-[4-(3-methoxypropyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113073445
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 20851639
4-[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26432406
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
CID 126799490
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]propan-1-ol
CID 47120907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 112798679) is 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(CCOc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is SBJRIYKNFZULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4S/c1-12-17(13(2)26-20-12)27(23,24)22-7-5-21(6-8-22)9-10-25-16-11-14(18)3-4-15(16)19/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 434.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 112798679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).