4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde

C14H20N2O5S — CID 110758854

IUPAC4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C14H20N2O5S/c1-11-8-12(20-2)13(21-3)9-14(11)22(18,19)16-6-4-15(10-17)5-7-16/h8-10H,4-7H2,1-3H3
InChIKeyKLZFVEJVOMMFEV-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.47
Rot. Bonds5

About 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde

4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 110758854) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID110758854
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C14H20N2O5S/c1-11-8-12(20-2)13(21-3)9-14(11)22(18,19)16-6-4-15(10-17)5-7-16/h8-10H,4-7H2,1-3H3
InChIKeyKLZFVEJVOMMFEV-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

4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 3817715
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758691
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 110758889
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
4-[4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55627528
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-ethyl-4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazine
CID 6464192
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974814
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde (CID 110758854) is 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde is COc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is KLZFVEJVOMMFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-11-8-12(20-2)13(21-3)9-14(11)22(18,19)16-6-4-15(10-17)5-7-16/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde?
4-(4,5-dimethoxy-2-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-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 110758854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).