N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide

C12H8BrClN2O4S — CID 2962820

IUPACN-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C12H8BrClN2O4S/c13-11-5-4-8(6-12(11)14)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H
InChIKeyMATYCMOMWNELTK-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.81
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide

N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide (PubChem CID 2962820) has the molecular formula C12H8BrClN2O4S and a molecular weight of 391.63 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
PubChem CID2962820
Molecular FormulaC12H8BrClN2O4S
Molecular Weight391.63 g/mol
Exact Mass389.91
IUPAC NameN-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C12H8BrClN2O4S/c13-11-5-4-8(6-12(11)14)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H
InChIKeyMATYCMOMWNELTK-UHFFFAOYSA-N
XLogP3.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.81
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-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
4-amino-3-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 107618470
4-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 19683886
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(4-bromo-3-chlorophenyl)-3-cyanobenzenesulfonamide
CID 103822995
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide (CID 2962820) is N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is MATYCMOMWNELTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O4S/c13-11-5-4-8(6-12(11)14)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H.
What are the key properties of N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide?
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide has a molecular weight of 391.63 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2962820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).