N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide

C12H14BrFN2O4S — CID 106441024

IUPACN-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Br
InChIInChI=1S/C12H14BrFN2O4S/c13-8-4-1-2-6-10(8)15-21(19,20)11-7-3-5-9(14)12(11)16(17)18/h3,5,7-8,10,15H,1-2,4,6H2
InChIKeyHLXGBMFKQLIUAS-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.72
Rot. Bonds4

About N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide

N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 106441024) has the molecular formula C12H14BrFN2O4S and a molecular weight of 381.22 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID106441024
Molecular FormulaC12H14BrFN2O4S
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC NameN-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Br
InChIInChI=1S/C12H14BrFN2O4S/c13-8-4-1-2-6-10(8)15-21(19,20)11-7-3-5-9(14)12(11)16(17)18/h3,5,7-8,10,15H,1-2,4,6H2
InChIKeyHLXGBMFKQLIUAS-UHFFFAOYSA-N
XLogP2.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.72
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

N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
N-(2-bromocyclopentyl)-2-fluorobenzenesulfonamide
CID 80662243
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
N-(2-bromocyclohexyl)-3-nitrobenzenesulfonamide
CID 106441042
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
CID 103697966
N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 124727155

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 106441024) is N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Br.
What is the InChIKey of N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is HLXGBMFKQLIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O4S/c13-8-4-1-2-6-10(8)15-21(19,20)11-7-3-5-9(14)12(11)16(17)18/h3,5,7-8,10,15H,1-2,4,6H2.
What are the key properties of N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 381.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106441024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).