N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide

C13H18FN3O4S — CID 99815993

IUPACN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
SMILESNC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18FN3O4S/c14-10-5-11(17(18)19)7-12(6-10)22(20,21)16-13-4-2-1-3-9(13)8-15/h5-7,9,13,16H,1-4,8,15H2/t9-,13-/m1/s1
InChIKeyMXZFDMDWNQPYMA-NOZJJQNGSA-N
MW331.37 g/mol
LogP1.53
Rot. Bonds5

About N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide

N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide (PubChem CID 99815993) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
PubChem CID99815993
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC NameN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
SMILESNC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18FN3O4S/c14-10-5-11(17(18)19)7-12(6-10)22(20,21)16-13-4-2-1-3-9(13)8-15/h5-7,9,13,16H,1-4,8,15H2/t9-,13-/m1/s1
InChIKeyMXZFDMDWNQPYMA-NOZJJQNGSA-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)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
CID 119986443
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,4,6-trifluorobenzenesulfonamide
CID 129368623
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide (CID 99815993) is N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide is NC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is MXZFDMDWNQPYMA-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c14-10-5-11(17(18)19)7-12(6-10)22(20,21)16-13-4-2-1-3-9(13)8-15/h5-7,9,13,16H,1-4,8,15H2/t9-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide?
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-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,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 99815993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).