2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide

C12H8BrClN2O4S — CID 60640749

IUPAC2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H8BrClN2O4S/c13-9-3-1-2-4-12(9)21(19,20)15-10-7-8(14)5-6-11(10)16(17)18/h1-7,15H
InChIKeyBAINZUJQXOHDDK-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.81
Rot. Bonds4

About 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide

2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide (PubChem CID 60640749) has the molecular formula C12H8BrClN2O4S and a molecular weight of 391.63 g/mol. Its IUPAC name is 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide
PubChem CID60640749
Molecular FormulaC12H8BrClN2O4S
Molecular Weight391.63 g/mol
Exact Mass389.91
IUPAC Name2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H8BrClN2O4S/c13-9-3-1-2-4-12(9)21(19,20)15-10-7-8(14)5-6-11(10)16(17)18/h1-7,15H
InChIKeyBAINZUJQXOHDDK-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

(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
5-bromo-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 61016331
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
N-(2-bromophenyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 26951674
N-(2-bromo-5-chlorophenyl)-2-(ethylamino)benzenesulfonamide
CID 81256088
N-[2-[(2-bromophenyl)sulfonylamino]-5-chlorophenyl]furan-2-carboxamide
CID 39344896
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide (CID 60640749) is 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide?
The InChIKey is BAINZUJQXOHDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O4S/c13-9-3-1-2-4-12(9)21(19,20)15-10-7-8(14)5-6-11(10)16(17)18/h1-7,15H.
What are the key properties of 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide?
2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide 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 2-bromo-N-(5-chloro-2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 60640749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).