N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H19N3O7S — CID 120717476

IUPACN-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H19N3O7S/c1-21-5-4-14-2-3-15-24(19,20)13-9-12-11(22-6-7-23-12)8-10(13)16(17)18/h8-9,14-15H,2-7H2,1H3
InChIKeyKQAGTCYUAXOXKT-UHFFFAOYSA-N
MW361.38 g/mol
LogP-0.12
Rot. Bonds9

About N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 120717476) has the molecular formula C13H19N3O7S and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID120717476
Molecular FormulaC13H19N3O7S
Molecular Weight361.38 g/mol
Exact Mass361.09
IUPAC NameN-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H19N3O7S/c1-21-5-4-14-2-3-15-24(19,20)13-9-12-11(22-6-7-23-12)8-10(13)16(17)18/h8-9,14-15H,2-7H2,1H3
InChIKeyKQAGTCYUAXOXKT-UHFFFAOYSA-N
XLogP-0.12
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656
N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119989836
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
N-[2-(2-methoxyethylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 83038916
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)propan-1-amine
CID 64646666
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 43446375
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 120717476) is N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COCCNCCNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KQAGTCYUAXOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O7S/c1-21-5-4-14-2-3-15-24(19,20)13-9-12-11(22-6-7-23-12)8-10(13)16(17)18/h8-9,14-15H,2-7H2,1H3.
What are the key properties of N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 361.38 g/mol, XLogP of -0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 120717476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).