4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde

C14H20N2O5S — CID 110758691

IUPAC4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCN(C=O)CC2)c(OC)c1C
InChIInChI=1S/C14H20N2O5S/c1-11-12(20-2)4-5-13(14(11)21-3)22(18,19)16-8-6-15(10-17)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyQRBFXSHQCLCDMR-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.47
Rot. Bonds5

About 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde

4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 110758691) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID110758691
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCN(C=O)CC2)c(OC)c1C
InChIInChI=1S/C14H20N2O5S/c1-11-12(20-2)4-5-13(14(11)21-3)22(18,19)16-8-6-15(10-17)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyQRBFXSHQCLCDMR-UHFFFAOYSA-N
XLogP0.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxy-3-methylphenyl)sulfonyl-4-ethylpiperazine
CID 110758690
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 3817715
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(3-chlorophenyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 34117775
1-(3,4-dimethylphenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 100671510
3-methyl-6-[4-(2,3,4-trimethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 50947976
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699
4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
CID 21005548
4-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 3154510
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde (CID 110758691) is 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde is COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)c(OC)c1C.
What is the InChIKey of 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is QRBFXSHQCLCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-11-12(20-2)4-5-13(14(11)21-3)22(18,19)16-8-6-15(10-17)7-9-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 328.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 110758691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).