N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide

C16H16N2O6S — CID 55896146

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C16H16N2O6S/c1-10-12(18(19)20)5-4-6-15(10)25(21,22)17-11-7-8-13-14(9-11)24-16(2,3)23-13/h4-9,17H,1-3H3
InChIKeyGOYGMOHCFCESNL-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.21
Rot. Bonds4

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 55896146) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID55896146
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C16H16N2O6S/c1-10-12(18(19)20)5-4-6-15(10)25(21,22)17-11-7-8-13-14(9-11)24-16(2,3)23-13/h4-9,17H,1-3H3
InChIKeyGOYGMOHCFCESNL-UHFFFAOYSA-N
XLogP3.21
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
CID 79028865
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide (CID 55896146) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GOYGMOHCFCESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-10-12(18(19)20)5-4-6-15(10)25(21,22)17-11-7-8-13-14(9-11)24-16(2,3)23-13/h4-9,17H,1-3H3.
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 364.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55896146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).