4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde

C15H22N2O4S — CID 3817715

IUPAC4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)c(C)c1C
InChIInChI=1S/C15H22N2O4S/c1-11-9-14(21-4)12(2)13(3)15(11)22(19,20)17-7-5-16(10-18)6-8-17/h9-10H,5-8H2,1-4H3
InChIKeyGGXHGRXZTQFLKW-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.08
Rot. Bonds4

About 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde

4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 3817715) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID3817715
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)c(C)c1C
InChIInChI=1S/C15H22N2O4S/c1-11-9-14(21-4)12(2)13(3)15(11)22(19,20)17-7-5-16(10-18)6-8-17/h9-10H,5-8H2,1-4H3
InChIKeyGGXHGRXZTQFLKW-UHFFFAOYSA-N
XLogP1.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3851525
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758691
4-[3-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 3557196
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 4985773
4-methoxy-N,2,3,6-tetramethyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 3845128
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(4-methoxy-2,6-dimethylphenyl)sulfonylazepane
CID 47173260
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 110758889
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
ethyl 4-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818639
N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidine-1-carboximidamide
CID 10958727

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde (CID 3817715) is 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde is COc1cc(C)c(S(=O)(=O)N2CCN(C=O)CC2)c(C)c1C.
What is the InChIKey of 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is GGXHGRXZTQFLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-9-14(21-4)12(2)13(3)15(11)22(19,20)17-7-5-16(10-18)6-8-17/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde?
4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 326.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 3817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).