cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

C15H21FN2O4S — CID 124840904

IUPACcis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1F)[C@H]1CCCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C15H21FN2O4S/c1-17(14-5-3-4-6-15(14)23(2,21)22)10-11-7-8-12(18(19)20)9-13(11)16/h7-9,14-15H,3-6,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQRYLBLWWMJQUPP-LSDHHAIUSA-N
MW344.41 g/mol
LogP2.52
Rot. Bonds5

About cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 124840904) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID124840904
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Namecis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1F)[C@H]1CCCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C15H21FN2O4S/c1-17(14-5-3-4-6-15(14)23(2,21)22)10-11-7-8-12(18(19)20)9-13(11)16/h7-9,14-15H,3-6,10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQRYLBLWWMJQUPP-LSDHHAIUSA-N
XLogP2.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
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-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
1-(2,6-difluorophenyl)-2-[methyl-(2-methylsulfonylcyclohexyl)amino]ethanol
CID 111543944
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
CID 31818110
methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate
CID 124776937
2-fluoro-1-[[1-(4-methylcyclohexyl)cyclobutyl]methyl]-4-nitrobenzene
CID 142228274
3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
CID 71919692
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
CID 130249224
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82743198
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (CID 124840904) is cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is CN(Cc1ccc([N+](=O)[O-])cc1F)[C@H]1CCCC[C@H]1S(C)(=O)=O.
What is the InChIKey of cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is QRYLBLWWMJQUPP-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-17(14-5-3-4-6-15(14)23(2,21)22)10-11-7-8-12(18(19)20)9-13(11)16/h7-9,14-15H,3-6,10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 344.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 124840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).