2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

C23H25FN4O3S — CID 24653674

IUPAC2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C(C#N)c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C23H25FN4O3S/c1-17(29)28-10-2-3-19-15-21(8-9-22(19)28)32(30,31)27-13-11-26(12-14-27)23(16-25)18-4-6-20(24)7-5-18/h4-9,15,23H,2-3,10-14H2,1H3
InChIKeyNLJMPEOFXQONNF-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 24653674) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
PubChem CID24653674
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C(C#N)c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C23H25FN4O3S/c1-17(29)28-10-2-3-19-15-21(8-9-22(19)28)32(30,31)27-13-11-26(12-14-27)23(16-25)18-4-6-20(24)7-5-18/h4-9,15,23H,2-3,10-14H2,1H3
InChIKeyNLJMPEOFXQONNF-UHFFFAOYSA-N
XLogP2.70
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile with MolForge

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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-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 46361676
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-[6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (CID 24653674) is 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(C(C#N)c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is NLJMPEOFXQONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-17(29)28-10-2-3-19-15-21(8-9-22(19)28)32(30,31)27-13-11-26(12-14-27)23(16-25)18-4-6-20(24)7-5-18/h4-9,15,23H,2-3,10-14H2,1H3.
What are the key properties of 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 456.54 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 24653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).