3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole

C17H24N3O4S+ — CID 9185375

IUPAC3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2cc(C)on2)CC1
InChIInChI=1S/C17H23N3O4S/c1-13-4-5-16(23-3)17(10-13)25(21,22)20-8-6-19(7-9-20)12-15-11-14(2)24-18-15/h4-5,10-11H,6-9,12H2,1-3H3/p+1
InChIKeyDORQYQSFHKEHKD-UHFFFAOYSA-O
MW366.46 g/mol
LogP0.39
Rot. Bonds5

About 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 9185375) has the molecular formula C17H24N3O4S+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID9185375
Molecular FormulaC17H24N3O4S+
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2cc(C)on2)CC1
InChIInChI=1S/C17H23N3O4S/c1-13-4-5-16(23-3)17(10-13)25(21,22)20-8-6-19(7-9-20)12-15-11-14(2)24-18-15/h4-5,10-11H,6-9,12H2,1-3H3/p+1
InChIKeyDORQYQSFHKEHKD-UHFFFAOYSA-O
XLogP0.39
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8800455
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole (CID 9185375) is 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole is COc1ccc(C)cc1S(=O)(=O)N1CC[NH+](Cc2cc(C)on2)CC1.
What is the InChIKey of 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is DORQYQSFHKEHKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O4S/c1-13-4-5-16(23-3)17(10-13)25(21,22)20-8-6-19(7-9-20)12-15-11-14(2)24-18-15/h4-5,10-11H,6-9,12H2,1-3H3/p+1.
What are the key properties of 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 366.46 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 9185375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).