2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide

C15H15N3O4S — CID 84599425

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCC1Cc2ccccc21
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)15-6-5-12(18(19)20)8-14(15)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2,(H2,16,21,22)
InChIKeySZEZZNHDYUNGIA-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.99
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide (PubChem CID 84599425) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
PubChem CID84599425
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCC1Cc2ccccc21
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)15-6-5-12(18(19)20)8-14(15)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2,(H2,16,21,22)
InChIKeySZEZZNHDYUNGIA-UHFFFAOYSA-N
XLogP1.99
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.99
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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
CID 133375584
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
CID 133462753

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide (CID 84599425) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide?
The InChIKey is SZEZZNHDYUNGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-23(21,22)15-6-5-12(18(19)20)8-14(15)17-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,17H,7,9H2,(H2,16,21,22).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide has a molecular weight of 333.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 84599425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).