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

C12H14ClFN2O4S — CID 106441960

IUPACN-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H14ClFN2O4S/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
InChIKeyOZIVLSQCAYOHEH-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.56
Rot. Bonds4

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

N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 106441960) has the molecular formula C12H14ClFN2O4S and a molecular weight of 336.77 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID106441960
Molecular FormulaC12H14ClFN2O4S
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC NameN-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H14ClFN2O4S/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
InChIKeyOZIVLSQCAYOHEH-UHFFFAOYSA-N
XLogP2.56
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.56
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-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
N-(2-chlorocyclohexyl)-2,5-difluorobenzenesulfonamide
CID 65032633
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
CID 103697966
N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 124727155
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(2-chlorocycloheptyl)-3-fluorobenzenesulfonamide
CID 113395199
N-(4-chlorophenyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115584203

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 106441960) is N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NC1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is OZIVLSQCAYOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4S/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-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 336.77 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106441960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).