3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

C23H20FN7O2S — CID 90038219

IUPAC3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(F)c(C#N)c4)CC3)nc2c1
InChIInChI=1S/C23H20FN7O2S/c24-19-5-4-18(12-16(19)14-26)34(32,33)31-9-7-30(8-10-31)23-22(27-17-2-3-17)28-20-6-1-15(13-25)11-21(20)29-23/h1,4-6,11-12,17H,2-3,7-10H2,(H,27,28)
InChIKeyGAMXGVQNDMXSGE-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (PubChem CID 90038219) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
PubChem CID90038219
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(F)c(C#N)c4)CC3)nc2c1
InChIInChI=1S/C23H20FN7O2S/c24-19-5-4-18(12-16(19)14-26)34(32,33)31-9-7-30(8-10-31)23-22(27-17-2-3-17)28-20-6-1-15(13-25)11-21(20)29-23/h1,4-6,11-12,17H,2-3,7-10H2,(H,27,28)
InChIKeyGAMXGVQNDMXSGE-UHFFFAOYSA-N
XLogP2.60
TPSA126.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 172701468
2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
CID 90038131
3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037615
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024597
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037641
3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
CID 90038346
2-(cyclopropylamino)-3-[4-[(4-fluoro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]quinoxaline-6-carbonitrile
CID 90039559
N-cyclopropyl-3-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]quinoxalin-2-amine
CID 118308643
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
CID 90038114
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
3-(4-cyclopentylsulfonylpiperazin-1-yl)-N-cyclopropylquinoxalin-2-amine
CID 90039114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (CID 90038219) is 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(F)c(C#N)c4)CC3)nc2c1.
What is the InChIKey of 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The InChIKey is GAMXGVQNDMXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c24-19-5-4-18(12-16(19)14-26)34(32,33)31-9-7-30(8-10-31)23-22(27-17-2-3-17)28-20-6-1-15(13-25)11-21(20)29-23/h1,4-6,11-12,17H,2-3,7-10H2,(H,27,28).
What are the key properties of 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).