N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide

C13H11N3O6S — CID 169370127

IUPACN-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O6S/c1-9-2-4-13(5-3-9)23(21,22)14-10-6-11(15(17)18)8-12(7-10)16(19)20/h2-8,14H,1H3
InChIKeyDASHXZBJTDDOGF-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.61
Rot. Bonds5

About N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide

N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 169370127) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
PubChem CID169370127
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC NameN-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O6S/c1-9-2-4-13(5-3-9)23(21,22)14-10-6-11(15(17)18)8-12(7-10)16(19)20/h2-8,14H,1H3
InChIKeyDASHXZBJTDDOGF-UHFFFAOYSA-N
XLogP2.61
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.61
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

4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371685
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide
CID 169371446
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 9107537
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide (CID 169370127) is N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is DASHXZBJTDDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c1-9-2-4-13(5-3-9)23(21,22)14-10-6-11(15(17)18)8-12(7-10)16(19)20/h2-8,14H,1H3.
What are the key properties of N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide?
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 337.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).