2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole

C22H19NO6S2 — CID 56969169

IUPAC2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2
InChIKeyNCXFYKBQUSMIST-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.00
Rot. Bonds4

About 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole

2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole (PubChem CID 56969169) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
PubChem CID56969169
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2
InChIKeyNCXFYKBQUSMIST-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153688
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765834
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole (CID 56969169) is 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole is O=S(=O)(c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole?
The InChIKey is NCXFYKBQUSMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S2/c24-30(25,20-8-9-21-22(13-20)29-11-10-28-21)19-7-6-16-14-23(15-17(16)12-19)31(26,27)18-4-2-1-3-5-18/h1-9,12-13H,10-11,14-15H2.
What are the key properties of 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole has a molecular weight of 457.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydroisoindole is sourced from PubChem (CID 56969169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).