2-(3-methylbutoxy)-5-nitrobenzenesulfonamide

C11H16N2O5S — CID 43342318

IUPAC2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-8(2)5-6-18-10-4-3-9(13(14)15)7-11(10)19(12,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,16,17)
InChIKeyFZYRRNYVEIUPHA-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.67
Rot. Bonds6

About 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide

2-(3-methylbutoxy)-5-nitrobenzenesulfonamide (PubChem CID 43342318) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
PubChem CID43342318
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-8(2)5-6-18-10-4-3-9(13(14)15)7-11(10)19(12,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,16,17)
InChIKeyFZYRRNYVEIUPHA-UHFFFAOYSA-N
XLogP1.67
TPSA112.53 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 ≤ 51.67
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

2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
5-nitro-2-prop-2-ynoxybenzenesulfonamide
CID 82921555
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
CID 47464103
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
N-(cyanomethyl)-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913043

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide (CID 43342318) is 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide is CC(C)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide?
The InChIKey is FZYRRNYVEIUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8(2)5-6-18-10-4-3-9(13(14)15)7-11(10)19(12,16)17/h3-4,7-8H,5-6H2,1-2H3,(H2,12,16,17).
What are the key properties of 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide?
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43342318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).