4-(2-methyl-5-nitrophenyl)benzenesulfonamide

C13H12N2O4S — CID 110453851

IUPAC4-(2-methyl-5-nitrophenyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H12N2O4S/c1-9-2-5-11(15(16)17)8-13(9)10-3-6-12(7-4-10)20(14,18)19/h2-8H,1H3,(H2,14,18,19)
InChIKeyIALRJJNSYIVRQL-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.22
Rot. Bonds3

About 4-(2-methyl-5-nitrophenyl)benzenesulfonamide

4-(2-methyl-5-nitrophenyl)benzenesulfonamide (PubChem CID 110453851) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenyl)benzenesulfonamide
PubChem CID110453851
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-(2-methyl-5-nitrophenyl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H12N2O4S/c1-9-2-5-11(15(16)17)8-13(9)10-3-6-12(7-4-10)20(14,18)19/h2-8H,1H3,(H2,14,18,19)
InChIKeyIALRJJNSYIVRQL-UHFFFAOYSA-N
XLogP2.22
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-methyl-4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453871
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935
2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
CID 110454051
4-methyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole-3-sulfonamide
CID 113366508
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
2-(4-methylsulfonylphenyl)-5-nitrophenol
CID 139699309
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
2-methyl-5-nitroaniline sulfate
CID 20841862
4-nitro-2-pyridin-4-ylbenzenesulfonamide
CID 175942276
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
4-(2-nitrophenyl)benzenesulfonamide
CID 102354114

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-(2-methyl-5-nitrophenyl)benzenesulfonamide (CID 110453851) is 4-(2-methyl-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-(2-methyl-5-nitrophenyl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(2-methyl-5-nitrophenyl)benzenesulfonamide?
The InChIKey is IALRJJNSYIVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-2-5-11(15(16)17)8-13(9)10-3-6-12(7-4-10)20(14,18)19/h2-8H,1H3,(H2,14,18,19).
What are the key properties of 4-(2-methyl-5-nitrophenyl)benzenesulfonamide?
4-(2-methyl-5-nitrophenyl)benzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 110453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).