N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide

C19H15N3O6S — CID 23206295

IUPACN-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H15N3O6S/c23-21(24)17-11-18(22(25)26)13-19(12-17)29(27,28)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyUYGQGVPYEQIZQG-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.90
Rot. Bonds7

About N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide

N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide (PubChem CID 23206295) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
PubChem CID23206295
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC NameN-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H15N3O6S/c23-21(24)17-11-18(22(25)26)13-19(12-17)29(27,28)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKeyUYGQGVPYEQIZQG-UHFFFAOYSA-N
XLogP3.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-N,7-N-dibenzyl-2-N,7-N-diphenyl-9H-fluorene-2,7-disulfonamide
CID 3125889
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-benzyl-4-nitro-N-pyridin-1-ium-2-ylbenzenesulfonamide
CID 4753151
N-benzyl-4-chloro-3-(dihydroxymethyl)-N-phenylbenzenesulfonamide
CID 90688111
N-benzyl-4-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 1087314
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide (CID 23206295) is N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide?
The InChIKey is UYGQGVPYEQIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c23-21(24)17-11-18(22(25)26)13-19(12-17)29(27,28)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13H,14H2.
What are the key properties of N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide?
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide has a molecular weight of 413.41 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 23206295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).