3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide

C10H13ClN2O6S — CID 82715055

IUPAC3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
SMILESCOCCONS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O6S/c1-7-9(11)5-8(6-10(7)13(14)15)20(16,17)12-19-4-3-18-2/h5-6,12H,3-4H2,1-2H3
InChIKeyDJKYBPGXCLIYSX-UHFFFAOYSA-N
MW324.74 g/mol
LogP1.41
Rot. Bonds7

About 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 82715055) has the molecular formula C10H13ClN2O6S and a molecular weight of 324.74 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID82715055
Molecular FormulaC10H13ClN2O6S
Molecular Weight324.74 g/mol
Exact Mass324.02
IUPAC Name3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
SMILESCOCCONS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O6S/c1-7-9(11)5-8(6-10(7)13(14)15)20(16,17)12-19-4-3-18-2/h5-6,12H,3-4H2,1-2H3
InChIKeyDJKYBPGXCLIYSX-UHFFFAOYSA-N
XLogP1.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580580
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 55913620
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-chloro-N-(2-methoxy-5-methylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8513789
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide (CID 82715055) is 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide is COCCONS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is DJKYBPGXCLIYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O6S/c1-7-9(11)5-8(6-10(7)13(14)15)20(16,17)12-19-4-3-18-2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 324.74 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82715055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).