(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine

C12H16FN3O4S — CID 94825818

IUPAC(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c1-21(19,20)15-6-2-3-10(8-15)14-11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyLBUYPYHEUALUGB-SNVBAGLBSA-N
MW317.34 g/mol
LogP1.57
Rot. Bonds4

About (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine

(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine (PubChem CID 94825818) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
PubChem CID94825818
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16FN3O4S/c1-21(19,20)15-6-2-3-10(8-15)14-11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyLBUYPYHEUALUGB-SNVBAGLBSA-N
XLogP1.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
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'}

Analyze (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
CID 52505239
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828
N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
CID 47077189
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine?
The IUPAC name of (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine (CID 94825818) is (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine.
What is the SMILES notation for (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine?
The canonical SMILES for (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine is CS(=O)(=O)N1CCC[C@@H](Nc2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine?
The InChIKey is LBUYPYHEUALUGB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-21(19,20)15-6-2-3-10(8-15)14-11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine?
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine has a molecular weight of 317.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine is sourced from PubChem (CID 94825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).