N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide

C15H16N2O4S — CID 100520515

IUPACN-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H16N2O4S/c1-11-7-8-15(12(2)9-11)16(3)22(20,21)14-6-4-5-13(10-14)17(18)19/h4-10H,1-3H3
InChIKeyBJCDYPBJEUIRAJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.04
Rot. Bonds4

About N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 100520515) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID100520515
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H16N2O4S/c1-11-7-8-15(12(2)9-11)16(3)22(20,21)14-6-4-5-13(10-14)17(18)19/h4-10H,1-3H3
InChIKeyBJCDYPBJEUIRAJ-UHFFFAOYSA-N
XLogP3.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
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-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
4-bromo-N-(2,4-dimethylphenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697429
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
1-methyl-3-nitrobenzene
CID 7422
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide (CID 100520515) is N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BJCDYPBJEUIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-7-8-15(12(2)9-11)16(3)22(20,21)14-6-4-5-13(10-14)17(18)19/h4-10H,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100520515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).