(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine

C18H20N2O4S2 — CID 102441508

IUPAC(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine
SMILESC[C@@H]1[C@H](Sc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S2/c1-14-17(25-15-8-3-2-4-9-15)11-7-13-19(14)26(23,24)18-12-6-5-10-16(18)20(21)22/h2-6,8-10,12,14,17H,7,11,13H2,1H3/t14-,17-/m1/s1
InChIKeyICRJQBADGUOBDH-RHSMWYFYSA-N
MW392.50 g/mol
LogP3.93
Rot. Bonds5

About (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine

(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine (PubChem CID 102441508) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine
PubChem CID102441508
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine
SMILESC[C@@H]1[C@H](Sc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S2/c1-14-17(25-15-8-3-2-4-9-15)11-7-13-19(14)26(23,24)18-12-6-5-10-16(18)20(21)22/h2-6,8-10,12,14,17H,7,11,13H2,1H3/t14-,17-/m1/s1
InChIKeyICRJQBADGUOBDH-RHSMWYFYSA-N
XLogP3.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.93
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'}

Analyze (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine 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

(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
CID 52847334
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 46366338
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
1-(2-fluorophenyl)sulfonyl-2,3-dimethylpiperidine
CID 62122855
5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92877930

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine?
The IUPAC name of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine (CID 102441508) is (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine?
The canonical SMILES for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine is C[C@@H]1[C@H](Sc2ccccc2)CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine?
The InChIKey is ICRJQBADGUOBDH-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-14-17(25-15-8-3-2-4-9-15)11-7-13-19(14)26(23,24)18-12-6-5-10-16(18)20(21)22/h2-6,8-10,12,14,17H,7,11,13H2,1H3/t14-,17-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine?
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine has a molecular weight of 392.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine is sourced from PubChem (CID 102441508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).