5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide

C14H13ClN2O4S — CID 7574218

IUPAC5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-12(7-10(9)2)16-22(20,21)14-8-11(15)4-6-13(14)17(18)19/h3-8,16H,1-2H3
InChIKeyPXLCGAXMUUTBQX-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.67
Rot. Bonds4

About 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide

5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 7574218) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
PubChem CID7574218
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H13ClN2O4S/c1-9-3-5-12(7-10(9)2)16-22(20,21)14-8-11(15)4-6-13(14)17(18)19/h3-8,16H,1-2H3
InChIKeyPXLCGAXMUUTBQX-UHFFFAOYSA-N
XLogP3.67
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.67
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

4-chloro-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 60533121
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
5-bromo-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 61016331
5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 7940729
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
2,5-dichloro-N-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-methylphenyl]benzenesulfonamide
CID 4199762

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide (CID 7574218) is 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is PXLCGAXMUUTBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-9-3-5-12(7-10(9)2)16-22(20,21)14-8-11(15)4-6-13(14)17(18)19/h3-8,16H,1-2H3.
What are the key properties of 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide?
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 7574218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).