3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile

C22H19ClN4O2S — CID 53058040

IUPAC3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1
InChIInChI=1S/C22H19ClN4O2S/c23-17-6-7-19-20(14-17)27-10-2-5-21(27)22(25-19)8-11-26(12-9-22)30(28,29)18-4-1-3-16(13-18)15-24/h1-7,10,13-14,25H,8-9,11-12H2
InChIKeyFYSMBAKBRSMJIY-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.11
Rot. Bonds2

About 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile

3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile (PubChem CID 53058040) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile
PubChem CID53058040
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1
InChIInChI=1S/C22H19ClN4O2S/c23-17-6-7-19-20(14-17)27-10-2-5-21(27)22(25-19)8-11-26(12-9-22)30(28,29)18-4-1-3-16(13-18)15-24/h1-7,10,13-14,25H,8-9,11-12H2
InChIKeyFYSMBAKBRSMJIY-UHFFFAOYSA-N
XLogP4.11
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(3-chlorophenyl)sulfonylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53005046
8-chloro-1'-(2-methylphenyl)sulfonylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53058022
1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025683
1'-(3,4-dichlorophenyl)sulfonyl-7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025753
1'-(benzenesulfonyl)-7-methylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025701
1'-(3,4-dichlorophenyl)sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025786
1'-(3,4-dimethoxyphenyl)sulfonyl-7-methylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025712
1'-(benzenesulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53058047
1'-(5-chloro-2-methoxyphenyl)sulfonyl-7-methylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025716
1'-(2-fluorophenyl)sulfonylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53005048
7-fluoro-1'-naphthalen-2-ylsulfonylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
CID 53025734
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710

Frequently Asked Questions

What is the IUPAC name of 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile (CID 53058040) is 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1.
What is the InChIKey of 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The InChIKey is FYSMBAKBRSMJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-17-6-7-19-20(14-17)27-10-2-5-21(27)22(25-19)8-11-26(12-9-22)30(28,29)18-4-1-3-16(13-18)15-24/h1-7,10,13-14,25H,8-9,11-12H2.
What are the key properties of 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile has a molecular weight of 438.94 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chlorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)sulfonylbenzonitrile is sourced from PubChem (CID 53058040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).