N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide

C12H10BrN3O4S — CID 27993401

IUPACN-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4S/c13-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(14)12(7-9)16(17)18/h1-7,15H,14H2
InChIKeyOTUZIGRHIDHECS-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.74
Rot. Bonds4

About N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide

N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide (PubChem CID 27993401) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
PubChem CID27993401
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC NameN-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O4S/c13-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(14)12(7-9)16(17)18/h1-7,15H,14H2
InChIKeyOTUZIGRHIDHECS-UHFFFAOYSA-N
XLogP2.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
4-amino-N-(2-bromophenyl)-3-nitrobenzenesulfonamide
CID 43348562
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
N-(3-amino-4-methoxyphenyl)-4-bromobenzenesulfonamide
CID 43604638
4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540317
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
N-(4-amino-3-bromophenyl)-4-chlorobenzenesulfonamide
CID 82861438
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide?
The IUPAC name of N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide (CID 27993401) is N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide is Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide?
The InChIKey is OTUZIGRHIDHECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c13-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(14)12(7-9)16(17)18/h1-7,15H,14H2.
What are the key properties of N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide?
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide has a molecular weight of 372.20 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide is sourced from PubChem (CID 27993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).