N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide

C19H21N3O6S — CID 108530277

IUPACN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21N3O6S/c20-29(25,26)15-7-5-13(6-8-15)9-10-21-18(23)19(24)22-11-14-12-27-16-3-1-2-4-17(16)28-14/h1-8,14H,9-12H2,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyXOXBKASWLZKVMG-UHFFFAOYSA-N
MW419.46 g/mol
LogP-0.05
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide (PubChem CID 108530277) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
PubChem CID108530277
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21N3O6S/c20-29(25,26)15-7-5-13(6-8-15)9-10-21-18(23)19(24)22-11-14-12-27-16-3-1-2-4-17(16)28-14/h1-8,14H,9-12H2,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyXOXBKASWLZKVMG-UHFFFAOYSA-N
XLogP-0.05
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2120588
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643961
N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108502535
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide (CID 108530277) is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide is NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide?
The InChIKey is XOXBKASWLZKVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c20-29(25,26)15-7-5-13(6-8-15)9-10-21-18(23)19(24)22-11-14-12-27-16-3-1-2-4-17(16)28-14/h1-8,14H,9-12H2,(H,21,23)(H,22,24)(H2,20,25,26).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide has a molecular weight of 419.46 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide is sourced from PubChem (CID 108530277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).