3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile

C23H27N5O2S — CID 136507747

IUPAC3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESCC(C)(C)/N=C1\Nc2ccccc2NC12CCCN(S(=O)(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C23H27N5O2S/c1-22(2,3)27-21-23(26-20-11-5-4-10-19(20)25-21)12-7-13-28(16-23)31(29,30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14,26H,7,12-13,16H2,1-3H3,(H,25,27)
InChIKeyLURQRUNZRPDZKH-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.82
Rot. Bonds2

About 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile

3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile (PubChem CID 136507747) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile
PubChem CID136507747
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESCC(C)(C)/N=C1\Nc2ccccc2NC12CCCN(S(=O)(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C23H27N5O2S/c1-22(2,3)27-21-23(26-20-11-5-4-10-19(20)25-21)12-7-13-28(16-23)31(29,30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14,26H,7,12-13,16H2,1-3H3,(H,25,27)
InChIKeyLURQRUNZRPDZKH-UHFFFAOYSA-N
XLogP3.82
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
1-[(2S)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
CID 136872825
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile
CID 97130152
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile (CID 136507747) is 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile is CC(C)(C)/N=C1\Nc2ccccc2NC12CCCN(S(=O)(=O)c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile?
The InChIKey is LURQRUNZRPDZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-22(2,3)27-21-23(26-20-11-5-4-10-19(20)25-21)12-7-13-28(16-23)31(29,30)18-9-6-8-17(14-18)15-24/h4-6,8-11,14,26H,7,12-13,16H2,1-3H3,(H,25,27).
What are the key properties of 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile?
3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile has a molecular weight of 437.57 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile is sourced from PubChem (CID 136507747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).