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

C10H14N2O5S — CID 5189780

IUPACN-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O5S/c1-8-3-4-9(7-10(8)12(13)14)18(15,16)11-5-6-17-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyJJJWHRRMSXVONA-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.83
Rot. Bonds6

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

N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 5189780) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID5189780
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC NameN-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O5S/c1-8-3-4-9(7-10(8)12(13)14)18(15,16)11-5-6-17-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyJJJWHRRMSXVONA-UHFFFAOYSA-N
XLogP0.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
3-fluoro-N-[2-(2-methoxyethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 82847101
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide (CID 5189780) is N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide is COCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JJJWHRRMSXVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-8-3-4-9(7-10(8)12(13)14)18(15,16)11-5-6-17-2/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 274.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5189780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).