1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine

C22H27N3O6S — CID 55355616

IUPAC1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C22H27N3O6S/c1-2-3-17-4-6-21(7-5-17)32(28,29)24-10-8-23(9-11-24)14-18-12-20(25(26)27)13-19-15-30-16-31-22(18)19/h4-7,12-13H,2-3,8-11,14-16H2,1H3
InChIKeyFZIAPLNOKPUFDQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.92
Rot. Bonds7

About 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine (PubChem CID 55355616) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
PubChem CID55355616
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
SMILESCCCc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C22H27N3O6S/c1-2-3-17-4-6-21(7-5-17)32(28,29)24-10-8-23(9-11-24)14-18-12-20(25(26)27)13-19-15-30-16-31-22(18)19/h4-7,12-13H,2-3,8-11,14-16H2,1H3
InChIKeyFZIAPLNOKPUFDQ-UHFFFAOYSA-N
XLogP2.92
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
CID 46677462
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
1-[[6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]azepane
CID 18776449
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine (CID 55355616) is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine is CCCc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1.
What is the InChIKey of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine?
The InChIKey is FZIAPLNOKPUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-2-3-17-4-6-21(7-5-17)32(28,29)24-10-8-23(9-11-24)14-18-12-20(25(26)27)13-19-15-30-16-31-22(18)19/h4-7,12-13H,2-3,8-11,14-16H2,1H3.
What are the key properties of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine?
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine has a molecular weight of 461.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine is sourced from PubChem (CID 55355616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).