3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde

C19H19N3O5S — CID 9111565

IUPAC3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5S/c23-15-17-6-7-18(19(14-17)22(24)25)20-9-11-21(12-10-20)28(26,27)13-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b13-8+
InChIKeyUHDCFMLOMXRAAD-MDWZMJQESA-N
MW401.44 g/mol
LogP2.53
Rot. Bonds6

About 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde

3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde (PubChem CID 9111565) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
PubChem CID9111565
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5S/c23-15-17-6-7-18(19(14-17)22(24)25)20-9-11-21(12-10-20)28(26,27)13-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b13-8+
InChIKeyUHDCFMLOMXRAAD-MDWZMJQESA-N
XLogP2.53
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 26943113
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde?
The IUPAC name of 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde (CID 9111565) is 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde?
The InChIKey is UHDCFMLOMXRAAD-MDWZMJQESA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-15-17-6-7-18(19(14-17)22(24)25)20-9-11-21(12-10-20)28(26,27)13-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b13-8+.
What are the key properties of 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde?
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde has a molecular weight of 401.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde is sourced from PubChem (CID 9111565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).