2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole

C21H22N2O4S — CID 113087895

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H22N2O4S/c24-28(25,17-5-6-20-21(14-17)27-12-11-26-20)23-9-7-15(8-10-23)19-13-16-3-1-2-4-18(16)22-19/h1-6,13-15,22H,7-12H2
InChIKeyZBYOURPMPCWKNI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.51
Rot. Bonds3

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole (PubChem CID 113087895) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole
PubChem CID113087895
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H22N2O4S/c24-28(25,17-5-6-20-21(14-17)27-12-11-26-20)23-9-7-15(8-10-23)19-13-16-3-1-2-4-18(16)22-19/h1-6,13-15,22H,7-12H2
InChIKeyZBYOURPMPCWKNI-UHFFFAOYSA-N
XLogP3.51
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087902
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
2-[1-(benzenesulfonyl)piperidin-3-yl]-1H-indole
CID 113088605
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 91815062
2-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-1H-indole
CID 56799944

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole (CID 113087895) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole?
The InChIKey is ZBYOURPMPCWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-28(25,17-5-6-20-21(14-17)27-12-11-26-20)23-9-7-15(8-10-23)19-13-16-3-1-2-4-18(16)22-19/h1-6,13-15,22H,7-12H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole has a molecular weight of 398.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 113087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).