N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride

C13H20ClN3O6S — CID 120664943

IUPACN-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.Cl
InChIInChI=1S/C13H19N3O6S.ClH/c1-3-14-9(2)8-15-23(19,20)13-7-12-11(21-4-5-22-12)6-10(13)16(17)18;/h6-7,9,14-15H,3-5,8H2,1-2H3;1H/t9-;/m1./s1
InChIKeyLYBFITGTDKELPZ-SBSPUUFOSA-N
MW381.84 g/mol
LogP1.06
Rot. Bonds7

About N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride

N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride (PubChem CID 120664943) has the molecular formula C13H20ClN3O6S and a molecular weight of 381.84 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
PubChem CID120664943
Molecular FormulaC13H20ClN3O6S
Molecular Weight381.84 g/mol
Exact Mass381.08
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.Cl
InChIInChI=1S/C13H19N3O6S.ClH/c1-3-14-9(2)8-15-23(19,20)13-7-12-11(21-4-5-22-12)6-10(13)16(17)18;/h6-7,9,14-15H,3-5,8H2,1-2H3;1H/t9-;/m1./s1
InChIKeyLYBFITGTDKELPZ-SBSPUUFOSA-N
XLogP1.06
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.06
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

N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119989836
3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 120664929
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
CID 63200115
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 43446375
N-[(2R)-2-(ethylamino)propyl]-2,4,5-trifluorobenzenesulfonamide
CID 120664616
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119993806
6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 97253306
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120665143

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride (CID 120664943) is N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride is CCN[C@H](C)CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The InChIKey is LYBFITGTDKELPZ-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H19N3O6S.ClH/c1-3-14-9(2)8-15-23(19,20)13-7-12-11(21-4-5-22-12)6-10(13)16(17)18;/h6-7,9,14-15H,3-5,8H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride has a molecular weight of 381.84 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 120664943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).