N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C20H19N3O6S2 — CID 2219506

IUPACN-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-14-4-3-5-15(2)20(14)22-31(28,29)18-10-6-16(7-11-18)21-30(26,27)19-12-8-17(9-13-19)23(24)25/h3-13,21-22H,1-2H3
InChIKeyGJHLVYIORZUGGV-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.81
Rot. Bonds7

About N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2219506) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID2219506
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC NameN-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-14-4-3-5-15(2)20(14)22-31(28,29)18-10-6-16(7-11-18)21-30(26,27)19-12-8-17(9-13-19)23(24)25/h3-13,21-22H,1-2H3
InChIKeyGJHLVYIORZUGGV-UHFFFAOYSA-N
XLogP3.81
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-(2-ethyl-6-methylphenyl)-4-nitrobenzenesulfonamide
CID 796499
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 2219506) is N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is GJHLVYIORZUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-14-4-3-5-15(2)20(14)22-31(28,29)18-10-6-16(7-11-18)21-30(26,27)19-12-8-17(9-13-19)23(24)25/h3-13,21-22H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2219506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).