3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile

C21H22N2O4S — CID 135087212

IUPAC3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)CCOC21CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C21H22N2O4S/c1-26-18-5-6-20-17(14-18)7-12-27-21(20)8-10-23(11-9-21)28(24,25)19-4-2-3-16(13-19)15-22/h2-6,13-14H,7-12H2,1H3
InChIKeyQNTKXLJVIPBJTR-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.82
Rot. Bonds3

About 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile

3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile (PubChem CID 135087212) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
PubChem CID135087212
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)CCOC21CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C21H22N2O4S/c1-26-18-5-6-20-17(14-18)7-12-27-21(20)8-10-23(11-9-21)28(24,25)19-4-2-3-16(13-19)15-22/h2-6,13-14H,7-12H2,1H3
InChIKeyQNTKXLJVIPBJTR-UHFFFAOYSA-N
XLogP2.82
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile
CID 135114998
6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312867
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
CID 95104222
3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 163311531
6-methoxy-1'-(3-methyl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135103863
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
6-methoxy-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163306429
9-(3-methoxyphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510515
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
1'-(4-methylphenyl)sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylic acid
CID 90864057

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile (CID 135087212) is 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile is COc1ccc2c(c1)CCOC21CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
The InChIKey is QNTKXLJVIPBJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-26-18-5-6-20-17(14-18)7-12-27-21(20)8-10-23(11-9-21)28(24,25)19-4-2-3-16(13-19)15-22/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile?
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile has a molecular weight of 398.48 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile is sourced from PubChem (CID 135087212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).