N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide

C11H16N2O6S — CID 62969091

IUPACN-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H16N2O6S/c1-8-5-4-6-9(13(14)15)11(8)20(16,17)12-7-10(18-2)19-3/h4-6,10,12H,7H2,1-3H3
InChIKeyPFNMIIJJSMHGOE-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.80
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide

N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 62969091) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID62969091
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H16N2O6S/c1-8-5-4-6-9(13(14)15)11(8)20(16,17)12-7-10(18-2)19-3/h4-6,10,12H,7H2,1-3H3
InChIKeyPFNMIIJJSMHGOE-UHFFFAOYSA-N
XLogP0.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
CID 47034860
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide (CID 62969091) is N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide is COC(CNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is PFNMIIJJSMHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8-5-4-6-9(13(14)15)11(8)20(16,17)12-7-10(18-2)19-3/h4-6,10,12H,7H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 62969091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).