N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide

C18H16N3O4S+ — CID 4753151

IUPACN-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc[nH+]2)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/p+1
InChIKeyYWWAVBJQCYALAE-UHFFFAOYSA-O
MW370.41 g/mol
LogP2.80
Rot. Bonds6

About N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide

N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide (PubChem CID 4753151) has the molecular formula C18H16N3O4S+ and a molecular weight of 370.41 g/mol. Its IUPAC name is N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
PubChem CID4753151
Molecular FormulaC18H16N3O4S+
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC NameN-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc[nH+]2)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/p+1
InChIKeyYWWAVBJQCYALAE-UHFFFAOYSA-O
XLogP2.80
TPSA94.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
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

N-benzyl-4-fluoro-N-pyridin-1-ium-2-ylbenzenesulfonamide
CID 3619057
N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 1087314
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-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676605
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562495

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide (CID 4753151) is N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccc[nH+]2)cc1.
What is the InChIKey of N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
The InChIKey is YWWAVBJQCYALAE-UHFFFAOYSA-O. 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/p+1.
What are the key properties of N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide?
N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide has a molecular weight of 370.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide is sourced from PubChem (CID 4753151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).