4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde

C19H21N3O6S — CID 9111516

IUPAC4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-16-4-6-17(7-5-16)29(26,27)21-11-9-20(10-12-21)18-8-3-15(14-23)13-19(18)22(24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyVDZMRKVMJMRCMZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.32
Rot. Bonds7

About 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 9111516) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID9111516
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-16-4-6-17(7-5-16)29(26,27)21-11-9-20(10-12-21)18-8-3-15(14-23)13-19(18)22(24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyVDZMRKVMJMRCMZ-UHFFFAOYSA-N
XLogP2.32
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 46559624
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800
1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18095194

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde (CID 9111516) is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde is CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is VDZMRKVMJMRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-2-28-16-4-6-17(7-5-16)29(26,27)21-11-9-20(10-12-21)18-8-3-15(14-23)13-19(18)22(24)25/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 419.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 9111516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).