1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H29N3O3S — CID 110657916

IUPAC1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21
InChIInChI=1S/C23H29N3O3S/c1-18-16-25(14-13-24(18)17-20-7-4-3-5-8-20)30(28,29)22-10-11-23-21(15-22)9-6-12-26(23)19(2)27/h3-5,7-8,10-11,15,18H,6,9,12-14,16-17H2,1-2H3
InChIKeyAZNNFWQUZBQWHU-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.88
Rot. Bonds4

About 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 110657916) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID110657916
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21
InChIInChI=1S/C23H29N3O3S/c1-18-16-25(14-13-24(18)17-20-7-4-3-5-8-20)30(28,29)22-10-11-23-21(15-22)9-6-12-26(23)19(2)27/h3-5,7-8,10-11,15,18H,6,9,12-14,16-17H2,1-2H3
InChIKeyAZNNFWQUZBQWHU-UHFFFAOYSA-N
XLogP2.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657914
1-[5-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657750
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
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
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 3241021
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-(3-phenylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098326

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 110657916) is 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)C(C)C3)ccc21.
What is the InChIKey of 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is AZNNFWQUZBQWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18-16-25(14-13-24(18)17-20-7-4-3-5-8-20)30(28,29)22-10-11-23-21(15-22)9-6-12-26(23)19(2)27/h3-5,7-8,10-11,15,18H,6,9,12-14,16-17H2,1-2H3.
What are the key properties of 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 427.57 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 110657916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).