2-(2-bromoethyl)-4-nitrobenzenesulfonamide

C8H9BrN2O4S — CID 150508996

IUPAC2-(2-bromoethyl)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1CCBr
InChIInChI=1S/C8H9BrN2O4S/c9-4-3-6-5-7(11(12)13)1-2-8(6)16(10,14)15/h1-2,5H,3-4H2,(H2,10,14,15)
InChIKeyHZKXQIKCJRCKKI-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.18
Rot. Bonds4

About 2-(2-bromoethyl)-4-nitrobenzenesulfonamide

2-(2-bromoethyl)-4-nitrobenzenesulfonamide (PubChem CID 150508996) has the molecular formula C8H9BrN2O4S and a molecular weight of 309.14 g/mol. Its IUPAC name is 2-(2-bromoethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2-bromoethyl)-4-nitrobenzenesulfonamide
PubChem CID150508996
Molecular FormulaC8H9BrN2O4S
Molecular Weight309.14 g/mol
Exact Mass307.95
IUPAC Name2-(2-bromoethyl)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1CCBr
InChIInChI=1S/C8H9BrN2O4S/c9-4-3-6-5-7(11(12)13)1-2-8(6)16(10,14)15/h1-2,5H,3-4H2,(H2,10,14,15)
InChIKeyHZKXQIKCJRCKKI-UHFFFAOYSA-N
XLogP1.18
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
CID 175587812
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
[2-(2-bromoethyl)-4-nitrophenyl]methoxy-tert-butyl-dimethylsilane
CID 167525353
2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
CID 67958621
4-nitro-2-pyridin-4-ylbenzenesulfonamide
CID 175942276
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(2-bromoethyl)-4-nitrobenzenesulfonamide (CID 150508996) is 2-(2-bromoethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2-bromoethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2-bromoethyl)-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-4-nitrobenzenesulfonamide?
The InChIKey is HZKXQIKCJRCKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4S/c9-4-3-6-5-7(11(12)13)1-2-8(6)16(10,14)15/h1-2,5H,3-4H2,(H2,10,14,15).
What are the key properties of 2-(2-bromoethyl)-4-nitrobenzenesulfonamide?
2-(2-bromoethyl)-4-nitrobenzenesulfonamide has a molecular weight of 309.14 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 150508996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).