3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide

C14H14BrN3O4S — CID 55767208

IUPAC3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H14BrN3O4S/c1-9(10-3-2-4-12(7-10)23(16,21)22)17-13-6-5-11(15)8-14(13)18(19)20/h2-9,17H,1H3,(H2,16,21,22)
InChIKeyZEURGLYPGLMNOH-UHFFFAOYSA-N
MW400.25 g/mol
LogP3.18
Rot. Bonds5

About 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide

3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 55767208) has the molecular formula C14H14BrN3O4S and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
PubChem CID55767208
Molecular FormulaC14H14BrN3O4S
Molecular Weight400.25 g/mol
Exact Mass398.99
IUPAC Name3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H14BrN3O4S/c1-9(10-3-2-4-12(7-10)23(16,21)22)17-13-6-5-11(15)8-14(13)18(19)20/h2-9,17H,1H3,(H2,16,21,22)
InChIKeyZEURGLYPGLMNOH-UHFFFAOYSA-N
XLogP3.18
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.18
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

3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
CID 78814728
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
3-[1-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzenesulfonamide
CID 133286492
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide (CID 55767208) is 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is ZEURGLYPGLMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O4S/c1-9(10-3-2-4-12(7-10)23(16,21)22)17-13-6-5-11(15)8-14(13)18(19)20/h2-9,17H,1H3,(H2,16,21,22).
What are the key properties of 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide?
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 400.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 55767208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).