(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine

C18H19FN2O4S — CID 45378571

IUPAC(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](F)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19FN2O4S/c1-13-2-8-17(9-3-13)26(24,25)20-11-10-15(19)12-18(20)14-4-6-16(7-5-14)21(22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyDORNULLJHVGLAY-MAUKXSAKSA-N
MW378.43 g/mol
LogP3.77
Rot. Bonds4

About (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine

(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine (PubChem CID 45378571) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine
PubChem CID45378571
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](F)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19FN2O4S/c1-13-2-8-17(9-3-13)26(24,25)20-11-10-15(19)12-18(20)14-4-6-16(7-5-14)21(22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyDORNULLJHVGLAY-MAUKXSAKSA-N
XLogP3.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine?
The IUPAC name of (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine (CID 45378571) is (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine.
What is the SMILES notation for (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine?
The canonical SMILES for (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine is Cc1ccc(S(=O)(=O)N2CC[C@H](F)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine?
The InChIKey is DORNULLJHVGLAY-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-13-2-8-17(9-3-13)26(24,25)20-11-10-15(19)12-18(20)14-4-6-16(7-5-14)21(22)23/h2-9,15,18H,10-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine?
(2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine has a molecular weight of 378.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)piperidine is sourced from PubChem (CID 45378571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).