2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide

C12H17N3O5S — CID 76929421

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
SMILESCCN(CC(N)=NO)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N3O5S/c1-2-15(8-12(13)14-16)21(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7,16H,2,5-6,8H2,1H3,(H2,13,14)
InChIKeyITVMIUYXUFFQCX-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.21
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide (PubChem CID 76929421) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
PubChem CID76929421
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
SMILESCCN(CC(N)=NO)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N3O5S/c1-2-15(8-12(13)14-16)21(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7,16H,2,5-6,8H2,1H3,(H2,13,14)
InChIKeyITVMIUYXUFFQCX-UHFFFAOYSA-N
XLogP0.21
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N-ethylacetamide
CID 24678373
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 80672872
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 3163586
2-[4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]acetamide
CID 19260248
ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
CID 19260249
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide (CID 76929421) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide is CCN(CC(N)=NO)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide?
The InChIKey is ITVMIUYXUFFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-2-15(8-12(13)14-16)21(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7,16H,2,5-6,8H2,1H3,(H2,13,14).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide has a molecular weight of 315.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76929421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).