3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one

C23H27NO5S — CID 163311531

IUPAC3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27NO5S/c1-28-19-7-8-21-18(17-19)9-15-29-23(21)11-13-24(14-12-23)22(25)10-16-30(26,27)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3
InChIKeyBJYDRLLWWHQBDJ-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.95
Rot. Bonds5

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

3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 163311531) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
PubChem CID163311531
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27NO5S/c1-28-19-7-8-21-18(17-19)9-15-29-23(21)11-13-24(14-12-23)22(25)10-16-30(26,27)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3
InChIKeyBJYDRLLWWHQBDJ-UHFFFAOYSA-N
XLogP2.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 162634148
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (CID 163311531) is 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is COc1ccc2c(c1)CCOC21CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is BJYDRLLWWHQBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-28-19-7-8-21-18(17-19)9-15-29-23(21)11-13-24(14-12-23)22(25)10-16-30(26,27)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 429.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 163311531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).