N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide

C13H12Cl2N2O2S — CID 43604538

IUPACN-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H12Cl2N2O2S/c14-10-3-6-12(15)13(7-10)20(18,19)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8,16H2
InChIKeyZWDOHLQXEVXYCM-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.05
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide

N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 43604538) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
PubChem CID43604538
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC NameN-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H12Cl2N2O2S/c14-10-3-6-12(15)13(7-10)20(18,19)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8,16H2
InChIKeyZWDOHLQXEVXYCM-UHFFFAOYSA-N
XLogP3.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2,5-dichlorophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191359
2,5-dichloro-N-[[4-(dimethylsulfamoyl)phenyl]methyl]benzenesulfonamide
CID 17248785
N-[(5-amino-2-hydroxyphenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43550315
2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 660168
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
N-[(4-bromophenyl)methyl]-2,4-dichlorobenzenesulfonamide
CID 3842755
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
5-amino-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107229561

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide (CID 43604538) is N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide is Nc1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is ZWDOHLQXEVXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c14-10-3-6-12(15)13(7-10)20(18,19)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8,16H2.
What are the key properties of N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide?
N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 331.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 43604538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).