N-(4-bromohexyl)-4-nitrobenzenesulfonamide

C12H17BrN2O4S — CID 162408546

IUPACN-(4-bromohexyl)-4-nitrobenzenesulfonamide
SMILESCCC(Br)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17BrN2O4S/c1-2-10(13)4-3-9-14-20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,14H,2-4,9H2,1H3
InChIKeyLCDFUHSLSMIMKZ-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.83
Rot. Bonds8

About N-(4-bromohexyl)-4-nitrobenzenesulfonamide

N-(4-bromohexyl)-4-nitrobenzenesulfonamide (PubChem CID 162408546) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-(4-bromohexyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromohexyl)-4-nitrobenzenesulfonamide
PubChem CID162408546
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC NameN-(4-bromohexyl)-4-nitrobenzenesulfonamide
SMILESCCC(Br)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17BrN2O4S/c1-2-10(13)4-3-9-14-20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,14H,2-4,9H2,1H3
InChIKeyLCDFUHSLSMIMKZ-UHFFFAOYSA-N
XLogP2.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
CID 101444936
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826

Frequently Asked Questions

What is the IUPAC name of N-(4-bromohexyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromohexyl)-4-nitrobenzenesulfonamide (CID 162408546) is N-(4-bromohexyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromohexyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromohexyl)-4-nitrobenzenesulfonamide is CCC(Br)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-bromohexyl)-4-nitrobenzenesulfonamide?
The InChIKey is LCDFUHSLSMIMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-2-10(13)4-3-9-14-20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,14H,2-4,9H2,1H3.
What are the key properties of N-(4-bromohexyl)-4-nitrobenzenesulfonamide?
N-(4-bromohexyl)-4-nitrobenzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromohexyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 162408546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).