4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde

C14H18N2O5S — CID 110758889

IUPAC4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C=O)CC1)OCCO2
InChIInChI=1S/C14H18N2O5S/c1-11-8-12-13(21-7-6-20-12)9-14(11)22(18,19)16-4-2-15(10-17)3-5-16/h8-10H,2-7H2,1H3
InChIKeyCGKMDCMZFHFNRW-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.23
Rot. Bonds3

About 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde

4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde (PubChem CID 110758889) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
PubChem CID110758889
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C=O)CC1)OCCO2
InChIInChI=1S/C14H18N2O5S/c1-11-8-12-13(21-7-6-20-12)9-14(11)22(18,19)16-4-2-15(10-17)3-5-16/h8-10H,2-7H2,1H3
InChIKeyCGKMDCMZFHFNRW-UHFFFAOYSA-N
XLogP0.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.23
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-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
CID 48944297
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110363952
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]morpholine
CID 48944322
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 3817715
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758691
4,6-dimethyl-7-(3-methylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 22550823
7-methyl-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758925

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde (CID 110758889) is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde is Cc1cc2c(cc1S(=O)(=O)N1CCN(C=O)CC1)OCCO2.
What is the InChIKey of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The InChIKey is CGKMDCMZFHFNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-11-8-12-13(21-7-6-20-12)9-14(11)22(18,19)16-4-2-15(10-17)3-5-16/h8-10H,2-7H2,1H3.
What are the key properties of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde has a molecular weight of 326.37 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110758889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).