2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide

C13H11Cl2N3O4S — CID 133462753

IUPAC2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O4S/c14-9-2-1-8(11(15)5-9)7-17-12-6-10(18(19)20)3-4-13(12)23(16,21)22/h1-6,17H,7H2,(H2,16,21,22)
InChIKeyJPCBTVLHAQIHHS-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.16
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide

2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide (PubChem CID 133462753) has the molecular formula C13H11Cl2N3O4S and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
PubChem CID133462753
Molecular FormulaC13H11Cl2N3O4S
Molecular Weight376.22 g/mol
Exact Mass374.98
IUPAC Name2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O4S/c14-9-2-1-8(11(15)5-9)7-17-12-6-10(18(19)20)3-4-13(12)23(16,21)22/h1-6,17H,7H2,(H2,16,21,22)
InChIKeyJPCBTVLHAQIHHS-UHFFFAOYSA-N
XLogP3.16
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
N-[(2,4-dichlorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 1260783
2-(2,4-dichlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 112771738
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide (CID 133462753) is 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide?
The InChIKey is JPCBTVLHAQIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O4S/c14-9-2-1-8(11(15)5-9)7-17-12-6-10(18(19)20)3-4-13(12)23(16,21)22/h1-6,17H,7H2,(H2,16,21,22).
What are the key properties of 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide?
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide has a molecular weight of 376.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 133462753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).