3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

C21H23ClN8O2S — CID 90037615

IUPAC3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(c2nc3cc(C#N)ccc3nc2NC2CC2)CC1
InChIInChI=1S/C21H23ClN8O2S/c1-13-18(19(22)28(2)27-13)33(31,32)30-9-7-29(8-10-30)21-20(24-15-4-5-15)25-16-6-3-14(12-23)11-17(16)26-21/h3,6,11,15H,4-5,7-10H2,1-2H3,(H,24,25)
InChIKeyMMQAMDLJGAWXOC-UHFFFAOYSA-N
MW486.99 g/mol
LogP2.28
Rot. Bonds5

About 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (PubChem CID 90037615) has the molecular formula C21H23ClN8O2S and a molecular weight of 486.99 g/mol. Its IUPAC name is 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
PubChem CID90037615
Molecular FormulaC21H23ClN8O2S
Molecular Weight486.99 g/mol
Exact Mass486.14
IUPAC Name3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(c2nc3cc(C#N)ccc3nc2NC2CC2)CC1
InChIInChI=1S/C21H23ClN8O2S/c1-13-18(19(22)28(2)27-13)33(31,32)30-9-7-29(8-10-30)21-20(24-15-4-5-15)25-16-6-3-14(12-23)11-17(16)26-21/h3,6,11,15H,4-5,7-10H2,1-2H3,(H,24,25)
InChIKeyMMQAMDLJGAWXOC-UHFFFAOYSA-N
XLogP2.28
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90038219
2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
CID 90038131
2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 172701468
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024597
3-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
CID 118308516
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037641
4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55871400
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-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
CID 90038346
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
CID 90038114
N-cyclopropyl-3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoxalin-2-amine
CID 90038996

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (CID 90037615) is 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(c2nc3cc(C#N)ccc3nc2NC2CC2)CC1.
What is the InChIKey of 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The InChIKey is MMQAMDLJGAWXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2S/c1-13-18(19(22)28(2)27-13)33(31,32)30-9-7-29(8-10-30)21-20(24-15-4-5-15)25-16-6-3-14(12-23)11-17(16)26-21/h3,6,11,15H,4-5,7-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile has a molecular weight of 486.99 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90037615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).