N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide

C12H8Br2N2O4S — CID 22773590

IUPACN-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2Br)c1
InChIInChI=1S/C12H8Br2N2O4S/c13-8-4-5-12(11(14)6-8)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H
InChIKeyCCDXTDWDUXDFLS-UHFFFAOYSA-N
MW436.08 g/mol
LogP3.92
Rot. Bonds4

About N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide

N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide (PubChem CID 22773590) has the molecular formula C12H8Br2N2O4S and a molecular weight of 436.08 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
PubChem CID22773590
Molecular FormulaC12H8Br2N2O4S
Molecular Weight436.08 g/mol
Exact Mass433.86
IUPAC NameN-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2Br)c1
InChIInChI=1S/C12H8Br2N2O4S/c13-8-4-5-12(11(14)6-8)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H
InChIKeyCCDXTDWDUXDFLS-UHFFFAOYSA-N
XLogP3.92
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.08
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
4-bromo-N-(2,4-dibromophenyl)-3-methylbenzenesulfonamide
CID 60640730
silver 3-nitrobenzenesulfonate
CID 139842266
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide (CID 22773590) is N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)cc2Br)c1.
What is the InChIKey of N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is CCDXTDWDUXDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O4S/c13-8-4-5-12(11(14)6-8)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H.
What are the key properties of N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide?
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide has a molecular weight of 436.08 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22773590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).