2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C24H29N3O6S — CID 41052908

IUPAC2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESC/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O6S/c1-16-11-17(2)24(18(3)12-16)34(29,30)27-9-7-26(8-10-27)23(28)14-33-25-19(4)20-5-6-21-22(13-20)32-15-31-21/h5-6,11-13H,7-10,14-15H2,1-4H3/b25-19-
InChIKeyYQYPTBJCYCWUQG-PLRJNAJWSA-N
MW487.58 g/mol
LogP2.61
Rot. Bonds6

About 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 41052908) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID41052908
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESC/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O6S/c1-16-11-17(2)24(18(3)12-16)34(29,30)27-9-7-26(8-10-27)23(28)14-33-25-19(4)20-5-6-21-22(13-20)32-15-31-21/h5-6,11-13H,7-10,14-15H2,1-4H3/b25-19-
InChIKeyYQYPTBJCYCWUQG-PLRJNAJWSA-N
XLogP2.61
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 53070922
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 41052908) is 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone is C/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YQYPTBJCYCWUQG-PLRJNAJWSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-11-17(2)24(18(3)12-16)34(29,30)27-9-7-26(8-10-27)23(28)14-33-25-19(4)20-5-6-21-22(13-20)32-15-31-21/h5-6,11-13H,7-10,14-15H2,1-4H3/b25-19-.
What are the key properties of 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 487.58 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 41052908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).