4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide

C21H24N2O5S — CID 163306404

IUPAC4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-27-17-4-7-19-16(14-17)8-13-28-21(19)9-11-23(12-10-21)20(24)15-2-5-18(6-3-15)29(22,25)26/h2-7,14H,8-13H2,1H3,(H2,22,25,26)
InChIKeyIAAUSBZRHFWGPU-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.05
Rot. Bonds3

About 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide

4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide (PubChem CID 163306404) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
PubChem CID163306404
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-27-17-4-7-19-16(14-17)8-13-28-21(19)9-11-23(12-10-21)20(24)15-2-5-18(6-3-15)29(22,25)26/h2-7,14H,8-13H2,1H3,(H2,22,25,26)
InChIKeyIAAUSBZRHFWGPU-UHFFFAOYSA-N
XLogP2.05
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
imidazo[1,2-a]pyridin-6-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310408
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 135096335
4-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163309965
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 164689622
N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
CID 135105564
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422
[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310711

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide?
The IUPAC name of 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide (CID 163306404) is 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide is COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide?
The InChIKey is IAAUSBZRHFWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-17-4-7-19-16(14-17)8-13-28-21(19)9-11-23(12-10-21)20(24)15-2-5-18(6-3-15)29(22,25)26/h2-7,14H,8-13H2,1H3,(H2,22,25,26).
What are the key properties of 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide?
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide is sourced from PubChem (CID 163306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).