N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C20H22N2O6S — CID 1084120

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O6S/c23-20(21-15-3-8-18-19(13-15)27-12-11-26-18)14-28-16-4-6-17(7-5-16)29(24,25)22-9-1-2-10-22/h3-8,13H,1-2,9-12,14H2,(H,21,23)
InChIKeyHBMGBILBDPCVRB-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.26
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 1084120) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID1084120
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O6S/c23-20(21-15-3-8-18-19(13-15)27-12-11-26-18)14-28-16-4-6-17(7-5-16)29(24,25)22-9-1-2-10-22/h3-8,13H,1-2,9-12,14H2,(H,21,23)
InChIKeyHBMGBILBDPCVRB-UHFFFAOYSA-N
XLogP2.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 868039
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-phenoxyacetate
CID 4461285
2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 5078319
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 16247877
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[methanesulfonyl-(2-methoxy-phenyl)-amino]-acetamide
CID 655700
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(phenylsulfonyl)glycine
CID 951593
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 1264006
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2279484
1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
CID 3164173
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136
N-(2-fluorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6457540

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 1084120) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is HBMGBILBDPCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-20(21-15-3-8-18-19(13-15)27-12-11-26-18)14-28-16-4-6-17(7-5-16)29(24,25)22-9-1-2-10-22/h3-8,13H,1-2,9-12,14H2,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 418.47 g/mol, XLogP of 2.26, 6 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-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 1084120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).