N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide

C12H16FN3O4S — CID 82844852

IUPACN-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H16FN3O4S/c13-9-7-8(5-6-12(9)16(17)18)21(19,20)15-11-4-2-1-3-10(11)14/h5-7,10-11,15H,1-4,14H2
InChIKeyRDQFTWNZKGIZEX-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.28
Rot. Bonds4

About N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide

N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844852) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844852
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESNC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H16FN3O4S/c13-9-7-8(5-6-12(9)16(17)18)21(19,20)15-11-4-2-1-3-10(11)14/h5-7,10-11,15H,1-4,14H2
InChIKeyRDQFTWNZKGIZEX-UHFFFAOYSA-N
XLogP1.28
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminocycloheptyl)-3,4-difluorobenzenesulfonamide
CID 63258756
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-(2-aminocyclopropyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43596899
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-(2-aminocyclopentyl)-3,4-dichlorobenzenesulfonamide
CID 63252169
3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
CID 61037249
N-[(1R,2R)-2-aminocyclohexyl]-4-[[4-[[(1S,2S)-2-aminocyclohexyl]sulfamoyl]phenyl]disulfanyl]benzenesulfonamide
CID 58915457
3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
CID 107417852

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide (CID 82844852) is N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide is NC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is RDQFTWNZKGIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-9-7-8(5-6-12(9)16(17)18)21(19,20)15-11-4-2-1-3-10(11)14/h5-7,10-11,15H,1-4,14H2.
What are the key properties of N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).