N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide

C16H16N2O6S — CID 100528191

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c1-2-17(13-5-8-15-16(11-13)24-10-9-23-15)25(21,22)14-6-3-12(4-7-14)18(19)20/h3-8,11H,2,9-10H2,1H3
InChIKeyDVOBBTOREMCEEK-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.58
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 100528191) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID100528191
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c1-2-17(13-5-8-15-16(11-13)24-10-9-23-15)25(21,22)14-6-3-12(4-7-14)18(19)20/h3-8,11H,2,9-10H2,1H3
InChIKeyDVOBBTOREMCEEK-UHFFFAOYSA-N
XLogP2.58
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 139125077
N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 3290706
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-(1,3-benzodioxol-5-yl)-N-ethylnaphthalene-2-sulfonamide
CID 3750088
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide (CID 100528191) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide is CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is DVOBBTOREMCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-2-17(13-5-8-15-16(11-13)24-10-9-23-15)25(21,22)14-6-3-12(4-7-14)18(19)20/h3-8,11H,2,9-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 364.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 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)-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 100528191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).