N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide

C16H17BrN2O5S — CID 135067974

IUPACN-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCOC(CBr)c2ccccc2)cc1
InChIInChI=1S/C16H17BrN2O5S/c17-12-16(13-4-2-1-3-5-13)24-11-10-18-25(22,23)15-8-6-14(7-9-15)19(20)21/h1-9,16,18H,10-12H2
InChIKeyOXOXBCLZZVKCFW-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.03
Rot. Bonds9

About N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide

N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 135067974) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
PubChem CID135067974
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC NameN-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCOC(CBr)c2ccccc2)cc1
InChIInChI=1S/C16H17BrN2O5S/c17-12-16(13-4-2-1-3-5-13)24-11-10-18-25(22,23)15-8-6-14(7-9-15)19(20)21/h1-9,16,18H,10-12H2
InChIKeyOXOXBCLZZVKCFW-UHFFFAOYSA-N
XLogP3.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.03
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-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N-[2-[methoxy(phenyl)phosphinothioyl]oxyethyl]-4-nitrobenzenesulfonamide
CID 11384490
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
CID 67651624
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-(2-bromoethoxy)-4-nitrobenzenesulfonamide
CID 165482752

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide (CID 135067974) is N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCOC(CBr)c2ccccc2)cc1.
What is the InChIKey of N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is OXOXBCLZZVKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c17-12-16(13-4-2-1-3-5-13)24-11-10-18-25(22,23)15-8-6-14(7-9-15)19(20)21/h1-9,16,18H,10-12H2.
What are the key properties of N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 429.29 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 135067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).