N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide

C14H14N2O4S — CID 779865

IUPACN-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c1-10-7-11(2)9-12(8-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3
InChIKeyBDSRIFVUDPZINF-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.01
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide

N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 779865) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
PubChem CID779865
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O4S/c1-10-7-11(2)9-12(8-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3
InChIKeyBDSRIFVUDPZINF-UHFFFAOYSA-N
XLogP3.01
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.01
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-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-2-nitrobenzenesulfonamide
CID 5268872
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816
2-hydroxy-N,N,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]benzamide
CID 22095828

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide (CID 779865) is N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide is Cc1cc(C)cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is BDSRIFVUDPZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10-7-11(2)9-12(8-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide?
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 779865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).