2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile

C23H21F3N6O3S — CID 90038131

IUPAC2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C23H21F3N6O3S/c24-23(25,26)35-17-4-6-18(7-5-17)36(33,34)32-11-9-31(10-12-32)22-21(28-16-2-3-16)29-19-8-1-15(14-27)13-20(19)30-22/h1,4-8,13,16H,2-3,9-12H2,(H,28,29)
InChIKeyLQEZMVFSDGTNLK-UHFFFAOYSA-N
MW518.52 g/mol
LogP3.49
Rot. Bonds6

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

2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile (PubChem CID 90038131) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
PubChem CID90038131
Molecular FormulaC23H21F3N6O3S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC Name2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C23H21F3N6O3S/c24-23(25,26)35-17-4-6-18(7-5-17)36(33,34)32-11-9-31(10-12-32)22-21(28-16-2-3-16)29-19-8-1-15(14-27)13-20(19)30-22/h1,4-8,13,16H,2-3,9-12H2,(H,28,29)
InChIKeyLQEZMVFSDGTNLK-UHFFFAOYSA-N
XLogP3.49
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.49
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
3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90038219
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-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037615
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037641
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
N-cyclopropyl-3-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]quinoxalin-2-amine
CID 118308643
4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 172712720
3-(4-cyclopentylsulfonylpiperazin-1-yl)-N-cyclopropylquinoxalin-2-amine
CID 90039114
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
CID 90038114
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile (CID 90038131) is 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile?
The InChIKey is LQEZMVFSDGTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c24-23(25,26)35-17-4-6-18(7-5-17)36(33,34)32-11-9-31(10-12-32)22-21(28-16-2-3-16)29-19-8-1-15(14-27)13-20(19)30-22/h1,4-8,13,16H,2-3,9-12H2,(H,28,29).
What are the key properties of 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile?
2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile has a molecular weight of 518.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).