4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide

C14H13ClN2O4S — CID 22774128

IUPAC4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-9-8-14(10(2)7-13(9)15)22(20,21)16-11-3-5-12(6-4-11)17(18)19/h3-8,16H,1-2H3
InChIKeyUEPSAIOHGXRLEJ-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.67
Rot. Bonds4

About 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide

4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 22774128) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID22774128
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-9-8-14(10(2)7-13(9)15)22(20,21)16-11-3-5-12(6-4-11)17(18)19/h3-8,16H,1-2H3
InChIKeyUEPSAIOHGXRLEJ-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

2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
4-chloro-2,5-dimethyl-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202783
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
4-chloro-N-(3,5-dichlorophenyl)-2,5-dimethylbenzenesulfonamide
CID 22773548
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3728349
4-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 19683795

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide (CID 22774128) is 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is UEPSAIOHGXRLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-9-8-14(10(2)7-13(9)15)22(20,21)16-11-3-5-12(6-4-11)17(18)19/h3-8,16H,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide?
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide 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 4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 22774128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).