N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide

C13H10Cl2N2O4S — CID 1260783

IUPACN-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2N2O4S/c14-10-2-1-9(13(15)7-10)8-16-22(20,21)12-5-3-11(4-6-12)17(18)19/h1-7,16H,8H2
InChIKeyXZPDHEYUNWPATH-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.38
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide

N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 1260783) has the molecular formula C13H10Cl2N2O4S and a molecular weight of 361.21 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID1260783
Molecular FormulaC13H10Cl2N2O4S
Molecular Weight361.21 g/mol
Exact Mass359.97
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl2N2O4S/c14-10-2-1-9(13(15)7-10)8-16-22(20,21)12-5-3-11(4-6-12)17(18)19/h1-7,16H,8H2
InChIKeyXZPDHEYUNWPATH-UHFFFAOYSA-N
XLogP3.38
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.38
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-amino-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 9150223
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680727
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
4-[(tert-butylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 59768464
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
CID 133462753
N-[(2,4-dichlorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3369728
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 90536192
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3338012
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
ethyl N-[4-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]carbamate
CID 4665186

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide (CID 1260783) is N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is XZPDHEYUNWPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O4S/c14-10-2-1-9(13(15)7-10)8-16-22(20,21)12-5-3-11(4-6-12)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide?
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 361.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1260783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).