N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide

C13H18FN3O4S — CID 99850284

IUPACN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESNC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4S/c14-10-5-3-7-12(17(18)19)13(10)22(20,21)16-11-6-2-1-4-9(11)8-15/h3,5,7,9,11,16H,1-2,4,6,8,15H2/t9-,11+/m0/s1
InChIKeyFHBHYDSQHFDVHG-GXSJLCMTSA-N
MW331.37 g/mol
LogP1.53
Rot. Bonds5

About N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide

N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide (PubChem CID 99850284) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
PubChem CID99850284
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC NameN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESNC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4S/c14-10-5-3-7-12(17(18)19)13(10)22(20,21)16-11-6-2-1-4-9(11)8-15/h3,5,7,9,11,16H,1-2,4,6,8,15H2/t9-,11+/m0/s1
InChIKeyFHBHYDSQHFDVHG-GXSJLCMTSA-N
XLogP1.53
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.53
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-(aminomethyl)cyclopentyl]-2-chloro-6-fluorobenzenesulfonamide;hydrochloride
CID 120711092
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-2-fluorobenzenesulfonamide
CID 94903895
N-[2-(aminomethyl)cyclopentyl]-2-fluorobenzenesulfonamide;hydrochloride
CID 119985644
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,4,6-trifluorobenzenesulfonamide
CID 129368623
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide (CID 99850284) is N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide is NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide?
The InChIKey is FHBHYDSQHFDVHG-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c14-10-5-3-7-12(17(18)19)13(10)22(20,21)16-11-6-2-1-4-9(11)8-15/h3,5,7,9,11,16H,1-2,4,6,8,15H2/t9-,11+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide?
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide has a molecular weight of 331.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide is sourced from PubChem (CID 99850284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).