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

C13H10ClN3O6S — CID 87933653

IUPACN-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O6S/c1-8-5-6-9(7-12(8)17(20)21)24(22,23)15-10-3-2-4-11(13(10)14)16(18)19/h2-7,15H,1H3
InChIKeyQGJKQLVFCORKMG-UHFFFAOYSA-N
MW371.76 g/mol
LogP3.27
Rot. Bonds5

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

N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 87933653) has the molecular formula C13H10ClN3O6S and a molecular weight of 371.76 g/mol. Its IUPAC name is N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID87933653
Molecular FormulaC13H10ClN3O6S
Molecular Weight371.76 g/mol
Exact Mass371.00
IUPAC NameN-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O6S/c1-8-5-6-9(7-12(8)17(20)21)24(22,23)15-10-3-2-4-11(13(10)14)16(18)19/h2-7,15H,1H3
InChIKeyQGJKQLVFCORKMG-UHFFFAOYSA-N
XLogP3.27
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 53.27
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-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 39846212
3-hydroxy-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 107810881
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
3-[(2-chlorophenyl)sulfamoyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265874
4-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 25358999
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide
CID 175722759

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 87933653) is N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QGJKQLVFCORKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O6S/c1-8-5-6-9(7-12(8)17(20)21)24(22,23)15-10-3-2-4-11(13(10)14)16(18)19/h2-7,15H,1H3.
What are the key properties of N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 371.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87933653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).