(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile

C28H25ClN5O4S+ — CID 6985102

IUPAC(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClN5O4S/c29-20-6-8-21(9-7-20)39(35,36)26(16-30)27-28(32-23-4-2-1-3-22(23)31-27)34-13-11-33(12-14-34)17-19-5-10-24-25(15-19)38-18-37-24/h1-10,15,26H,11-14,17-18H2/p+1/t26-/m1/s1
InChIKeyZLXGLYCDMSLPDB-AREMUKBSSA-O
MW563.06 g/mol
LogP2.96
Rot. Bonds6

About (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile

(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile (PubChem CID 6985102) has the molecular formula C28H25ClN5O4S+ and a molecular weight of 563.06 g/mol. Its IUPAC name is (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile
PubChem CID6985102
Molecular FormulaC28H25ClN5O4S+
Molecular Weight563.06 g/mol
Exact Mass562.13
IUPAC Name(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClN5O4S/c29-20-6-8-21(9-7-20)39(35,36)26(16-30)27-28(32-23-4-2-1-3-22(23)31-27)34-13-11-33(12-14-34)17-19-5-10-24-25(15-19)38-18-37-24/h1-10,15,26H,11-14,17-18H2/p+1/t26-/m1/s1
InChIKeyZLXGLYCDMSLPDB-AREMUKBSSA-O
XLogP2.96
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
CID 4667074
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2003282
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
CID 4523891
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile (CID 6985102) is (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile is N#C[C@H](c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile?
The InChIKey is ZLXGLYCDMSLPDB-AREMUKBSSA-O. The full InChI is InChI=1S/C28H24ClN5O4S/c29-20-6-8-21(9-7-20)39(35,36)26(16-30)27-28(32-23-4-2-1-3-22(23)31-27)34-13-11-33(12-14-34)17-19-5-10-24-25(15-19)38-18-37-24/h1-10,15,26H,11-14,17-18H2/p+1/t26-/m1/s1.
What are the key properties of (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile?
(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile has a molecular weight of 563.06 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-(4-chlorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 6985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).