N-(2-bromoethoxy)-4-nitrobenzenesulfonamide

C8H9BrN2O5S — CID 165482752

IUPACN-(2-bromoethoxy)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NOCCBr)cc1
InChIInChI=1S/C8H9BrN2O5S/c9-5-6-16-10-17(14,15)8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2
InChIKeyCPSAEGWSZQDVRD-UHFFFAOYSA-N
MW325.14 g/mol
LogP1.20
Rot. Bonds6

About N-(2-bromoethoxy)-4-nitrobenzenesulfonamide

N-(2-bromoethoxy)-4-nitrobenzenesulfonamide (PubChem CID 165482752) has the molecular formula C8H9BrN2O5S and a molecular weight of 325.14 g/mol. Its IUPAC name is N-(2-bromoethoxy)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethoxy)-4-nitrobenzenesulfonamide
PubChem CID165482752
Molecular FormulaC8H9BrN2O5S
Molecular Weight325.14 g/mol
Exact Mass323.94
IUPAC NameN-(2-bromoethoxy)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NOCCBr)cc1
InChIInChI=1S/C8H9BrN2O5S/c9-5-6-16-10-17(14,15)8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2
InChIKeyCPSAEGWSZQDVRD-UHFFFAOYSA-N
XLogP1.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-nitro-N-prop-2-enoxybenzenesulfonamide
CID 134371089
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
CID 87359197
CID 87359197
N-butoxy-3-nitrobenzenesulfonamide
CID 5152388
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
CID 114309382
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethoxy)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoethoxy)-4-nitrobenzenesulfonamide (CID 165482752) is N-(2-bromoethoxy)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethoxy)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethoxy)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NOCCBr)cc1.
What is the InChIKey of N-(2-bromoethoxy)-4-nitrobenzenesulfonamide?
The InChIKey is CPSAEGWSZQDVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O5S/c9-5-6-16-10-17(14,15)8-3-1-7(2-4-8)11(12)13/h1-4,10H,5-6H2.
What are the key properties of N-(2-bromoethoxy)-4-nitrobenzenesulfonamide?
N-(2-bromoethoxy)-4-nitrobenzenesulfonamide has a molecular weight of 325.14 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethoxy)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 165482752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).