N-benzyl-N-ethyl-3-nitrobenzenesulfonamide

C15H16N2O4S — CID 39847517

IUPACN-benzyl-N-ethyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4S/c1-2-16(12-13-7-4-3-5-8-13)22(20,21)15-10-6-9-14(11-15)17(18)19/h3-11H,2,12H2,1H3
InChIKeyUBQCYRAXBBRCNN-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.81
Rot. Bonds6

About N-benzyl-N-ethyl-3-nitrobenzenesulfonamide

N-benzyl-N-ethyl-3-nitrobenzenesulfonamide (PubChem CID 39847517) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-nitrobenzenesulfonamide
PubChem CID39847517
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-benzyl-N-ethyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4S/c1-2-16(12-13-7-4-3-5-8-13)22(20,21)15-10-6-9-14(11-15)17(18)19/h3-11H,2,12H2,1H3
InChIKeyUBQCYRAXBBRCNN-UHFFFAOYSA-N
XLogP2.81
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.81
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-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
CID 1167043
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-benzyl-4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 9267358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-ethyl-3-nitrobenzenesulfonamide (CID 39847517) is N-benzyl-N-ethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-ethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-ethyl-3-nitrobenzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-N-ethyl-3-nitrobenzenesulfonamide?
The InChIKey is UBQCYRAXBBRCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-2-16(12-13-7-4-3-5-8-13)22(20,21)15-10-6-9-14(11-15)17(18)19/h3-11H,2,12H2,1H3.
What are the key properties of N-benzyl-N-ethyl-3-nitrobenzenesulfonamide?
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 39847517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).