4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide

C11H16N2O5S — CID 82715574

IUPAC4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-8(2)7-18-12-19(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyFFNRETZIQNNTKU-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.77
Rot. Bonds6

About 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide

4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide (PubChem CID 82715574) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
PubChem CID82715574
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NOCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-8(2)7-18-12-19(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,8,12H,7H2,1-3H3
InChIKeyFFNRETZIQNNTKU-UHFFFAOYSA-N
XLogP1.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide (CID 82715574) is 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NOCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
The InChIKey is FFNRETZIQNNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8(2)7-18-12-19(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,8,12H,7H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide?
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 82715574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).