N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H21N3O6S — CID 119989836

IUPACN-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H21N3O6S/c1-3-14(15,4-2)9-16-24(20,21)13-8-12-11(22-5-6-23-12)7-10(13)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyHCTWWHVGGNIYLN-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.16
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 119989836) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID119989836
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC NameN-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C14H21N3O6S/c1-3-14(15,4-2)9-16-24(20,21)13-8-12-11(22-5-6-23-12)7-10(13)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3
InChIKeyHCTWWHVGGNIYLN-UHFFFAOYSA-N
XLogP1.16
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 43446375
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 119989836) is N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is HCTWWHVGGNIYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-3-14(15,4-2)9-16-24(20,21)13-8-12-11(22-5-6-23-12)7-10(13)17(18)19/h7-8,16H,3-6,9,15H2,1-2H3.
What are the key properties of N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 359.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 119989836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).