2-(4-bromo-2-nitroanilino)ethanesulfonamide

C8H10BrN3O4S — CID 43552407

IUPAC2-(4-bromo-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16)
InChIKeyUAAGXBULBYAYIJ-UHFFFAOYSA-N
MW324.16 g/mol
LogP1.06
Rot. Bonds5

About 2-(4-bromo-2-nitroanilino)ethanesulfonamide

2-(4-bromo-2-nitroanilino)ethanesulfonamide (PubChem CID 43552407) has the molecular formula C8H10BrN3O4S and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-(4-bromo-2-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-bromo-2-nitroanilino)ethanesulfonamide
PubChem CID43552407
Molecular FormulaC8H10BrN3O4S
Molecular Weight324.16 g/mol
Exact Mass322.96
IUPAC Name2-(4-bromo-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16)
InChIKeyUAAGXBULBYAYIJ-UHFFFAOYSA-N
XLogP1.06
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitroanilino)ethanesulfonamide?
The IUPAC name of 2-(4-bromo-2-nitroanilino)ethanesulfonamide (CID 43552407) is 2-(4-bromo-2-nitroanilino)ethanesulfonamide.
What is the SMILES notation for 2-(4-bromo-2-nitroanilino)ethanesulfonamide?
The canonical SMILES for 2-(4-bromo-2-nitroanilino)ethanesulfonamide is NS(=O)(=O)CCNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitroanilino)ethanesulfonamide?
The InChIKey is UAAGXBULBYAYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16).
What are the key properties of 2-(4-bromo-2-nitroanilino)ethanesulfonamide?
2-(4-bromo-2-nitroanilino)ethanesulfonamide has a molecular weight of 324.16 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 43552407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).