2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide

C9H12N2O7S2 — CID 61058675

IUPAC2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H12N2O7S2/c1-19(14,15)5-4-18-8-3-2-7(11(12)13)6-9(8)20(10,16)17/h2-3,6H,4-5H2,1H3,(H2,10,16,17)
InChIKeyDDSWMHHMVQUNIK-UHFFFAOYSA-N
MW324.34 g/mol
LogP-0.33
Rot. Bonds6

About 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide

2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide (PubChem CID 61058675) has the molecular formula C9H12N2O7S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
PubChem CID61058675
Molecular FormulaC9H12N2O7S2
Molecular Weight324.34 g/mol
Exact Mass324.01
IUPAC Name2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
SMILESCS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H12N2O7S2/c1-19(14,15)5-4-18-8-3-2-7(11(12)13)6-9(8)20(10,16)17/h2-3,6H,4-5H2,1H3,(H2,10,16,17)
InChIKeyDDSWMHHMVQUNIK-UHFFFAOYSA-N
XLogP-0.33
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
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

2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
5-nitro-2-prop-2-ynoxybenzenesulfonamide
CID 82921555
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
N-(cyanomethyl)-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913043
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
N-cyclopropyl-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913033
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
2-(2-bromophenoxy)-5-nitrobenzenesulfonamide
CID 16757272

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide (CID 61058675) is 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide is CS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide?
The InChIKey is DDSWMHHMVQUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O7S2/c1-19(14,15)5-4-18-8-3-2-7(11(12)13)6-9(8)20(10,16)17/h2-3,6H,4-5H2,1H3,(H2,10,16,17).
What are the key properties of 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide?
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide has a molecular weight of 324.34 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61058675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).