4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde

C19H21N3O5S — CID 9111628

IUPAC4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H21N3O5S/c1-14-3-5-17(11-15(14)2)28(26,27)21-9-7-20(8-10-21)18-6-4-16(13-23)12-19(18)22(24)25/h3-6,11-13H,7-10H2,1-2H3
InChIKeyQXCQCQVWMMBVKX-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.54
Rot. Bonds5

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

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 9111628) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID9111628
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H21N3O5S/c1-14-3-5-17(11-15(14)2)28(26,27)21-9-7-20(8-10-21)18-6-4-16(13-23)12-19(18)22(24)25/h3-6,11-13H,7-10H2,1-2H3
InChIKeyQXCQCQVWMMBVKX-UHFFFAOYSA-N
XLogP2.54
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.54
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

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742344
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde (CID 9111628) is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is QXCQCQVWMMBVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-3-5-17(11-15(14)2)28(26,27)21-9-7-20(8-10-21)18-6-4-16(13-23)12-19(18)22(24)25/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 403.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 9111628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).