2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide

C14H13N3O6S — CID 2796554

IUPAC2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-3-5-11(7-13(9)17(20)21)15-24(22,23)14-8-12(16(18)19)6-4-10(14)2/h3-8,15H,1-2H3
InChIKeyPNBFXUKVZPIOHV-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.92
Rot. Bonds5

About 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide

2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide (PubChem CID 2796554) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
PubChem CID2796554
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6S/c1-9-3-5-11(7-13(9)17(20)21)15-24(22,23)14-8-12(16(18)19)6-4-10(14)2/h3-8,15H,1-2H3
InChIKeyPNBFXUKVZPIOHV-UHFFFAOYSA-N
XLogP2.92
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.92
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

N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
2-methyl-N-(6-methyl-5-nitro-2-pyridinyl)-5-nitrobenzenesulfonamide
CID 75449024
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide (CID 2796554) is 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide?
The InChIKey is PNBFXUKVZPIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-9-3-5-11(7-13(9)17(20)21)15-24(22,23)14-8-12(16(18)19)6-4-10(14)2/h3-8,15H,1-2H3.
What are the key properties of 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide?
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide has a molecular weight of 351.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2796554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).