4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde

C16H21N3O4S — CID 113098087

IUPAC4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C=O)CC3)ccc21
InChIInChI=1S/C16H21N3O4S/c1-13(21)19-6-2-3-14-11-15(4-5-16(14)19)24(22,23)18-9-7-17(12-20)8-10-18/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyIKDOLOMTSPSADT-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.45
Rot. Bonds3

About 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde

4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde (PubChem CID 113098087) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
PubChem CID113098087
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C=O)CC3)ccc21
InChIInChI=1S/C16H21N3O4S/c1-13(21)19-6-2-3-14-11-15(4-5-16(14)19)24(22,23)18-9-7-17(12-20)8-10-18/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyIKDOLOMTSPSADT-UHFFFAOYSA-N
XLogP0.45
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.45
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

1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 3241021
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 24653674
1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110657916
1-[6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361632
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde (CID 113098087) is 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C=O)CC3)ccc21.
What is the InChIKey of 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
The InChIKey is IKDOLOMTSPSADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-13(21)19-6-2-3-14-11-15(4-5-16(14)19)24(22,23)18-9-7-17(12-20)8-10-18/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde?
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde has a molecular weight of 351.43 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113098087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).