N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide

C20H20N2O5S — CID 2157582

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide
SMILESCCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-2-22-12-19(15-5-3-4-6-16(15)22)28(24,25)13-20(23)21-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,21,23)
InChIKeyROFKOGWNNQTATK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.84
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide (PubChem CID 2157582) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide
PubChem CID2157582
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide
SMILESCCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-2-22-12-19(15-5-3-4-6-16(15)22)28(24,25)13-20(23)21-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,21,23)
InChIKeyROFKOGWNNQTATK-UHFFFAOYSA-N
XLogP2.84
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide (CID 2157582) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide is CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide?
The InChIKey is ROFKOGWNNQTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-22-12-19(15-5-3-4-6-16(15)22)28(24,25)13-20(23)21-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide has a molecular weight of 400.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylindol-3-yl)sulfonylacetamide is sourced from PubChem (CID 2157582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).