2-methyl-3,5-dinitrobenzenesulfonamide

C7H7N3O6S — CID 4554776

IUPAC2-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C7H7N3O6S/c1-4-6(10(13)14)2-5(9(11)12)3-7(4)17(8,15)16/h2-3H,1H3,(H2,8,15,16)
InChIKeyHLJIJDAXQWLCSD-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.46
Rot. Bonds3

About 2-methyl-3,5-dinitrobenzenesulfonamide

2-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 4554776) has the molecular formula C7H7N3O6S and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID4554776
Molecular FormulaC7H7N3O6S
Molecular Weight261.21 g/mol
Exact Mass261.01
IUPAC Name2-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C7H7N3O6S/c1-4-6(10(13)14)2-5(9(11)12)3-7(4)17(8,15)16/h2-3H,1H3,(H2,8,15,16)
InChIKeyHLJIJDAXQWLCSD-UHFFFAOYSA-N
XLogP0.46
TPSA146.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
2-methyl-1,3,5-trinitrobenzene
CID 87172748
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65382101
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
CID 65388451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 2-methyl-3,5-dinitrobenzenesulfonamide (CID 4554776) is 2-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-3,5-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is HLJIJDAXQWLCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6S/c1-4-6(10(13)14)2-5(9(11)12)3-7(4)17(8,15)16/h2-3H,1H3,(H2,8,15,16).
What are the key properties of 2-methyl-3,5-dinitrobenzenesulfonamide?
2-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 261.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 4554776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).