N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide

C18H15N3O4S — CID 1087314

IUPACN-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C18H15N3O4S/c22-21(23)16-9-11-17(12-10-16)26(24,25)20(18-8-4-5-13-19-18)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyYWWAVBJQCYALAE-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.39
Rot. Bonds6

About N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide

N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 1087314) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
PubChem CID1087314
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC NameN-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C18H15N3O4S/c22-21(23)16-9-11-17(12-10-16)26(24,25)20(18-8-4-5-13-19-18)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyYWWAVBJQCYALAE-UHFFFAOYSA-N
XLogP3.39
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
CID 4753151
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
N-benzyl-2-phenoxy-N-pyridin-2-ylethanesulfonamide
CID 90518235
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-benzyl-N-methyl-4-nitropyridin-2-amine
CID 82117853

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide (CID 1087314) is N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1.
What is the InChIKey of N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is YWWAVBJQCYALAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-21(23)16-9-11-17(12-10-16)26(24,25)20(18-8-4-5-13-19-18)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide?
N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 369.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 1087314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).