3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide

C12H10BrN3O4S — CID 107810852

IUPAC3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C12H10BrN3O4S/c13-11-7-9(16(17)18)4-5-12(11)15-21(19,20)10-3-1-2-8(14)6-10/h1-7,15H,14H2
InChIKeySZVLGZYERBBUJI-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.74
Rot. Bonds4

About 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide

3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide (PubChem CID 107810852) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
PubChem CID107810852
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C12H10BrN3O4S/c13-11-7-9(16(17)18)4-5-12(11)15-21(19,20)10-3-1-2-8(14)6-10/h1-7,15H,14H2
InChIKeySZVLGZYERBBUJI-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-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
2-bromo-4-nitro-1-(sulfamoylamino)benzene
CID 112573617
3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
CID 107335361
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
4-amino-N-(2-bromophenyl)-3-nitrobenzenesulfonamide
CID 43348562
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845
N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
CID 107810838
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide (CID 107810852) is 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide?
The InChIKey is SZVLGZYERBBUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c13-11-7-9(16(17)18)4-5-12(11)15-21(19,20)10-3-1-2-8(14)6-10/h1-7,15H,14H2.
What are the key properties of 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide?
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide 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 3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 107810852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).