(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine

C15H22N2O4S — CID 7376357

IUPAC(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
SMILESC[C@H]1CCCN([C@@H](C)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-12-4-3-9-16(10-12)13(2)11-22(20,21)15-7-5-14(6-8-15)17(18)19/h5-8,12-13H,3-4,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDBUZKMDXQAMFMD-STQMWFEESA-N
MW326.42 g/mol
LogP2.49
Rot. Bonds5

About (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine

(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine (PubChem CID 7376357) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
PubChem CID7376357
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
SMILESC[C@H]1CCCN([C@@H](C)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-12-4-3-9-16(10-12)13(2)11-22(20,21)15-7-5-14(6-8-15)17(18)19/h5-8,12-13H,3-4,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDBUZKMDXQAMFMD-STQMWFEESA-N
XLogP2.49
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.49
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-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
CID 60505986
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2928740
2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
1-[(2R)-3-(4-nitrophenyl)sulfonyl-2-pyrrolidin-1-ylpropyl]pyrrolidine
CID 2209059
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
3-methyl-1-[3-(4-methylphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)propyl]piperidine
CID 4313386
(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate
CID 7784113
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine?
The IUPAC name of (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine (CID 7376357) is (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine.
What is the SMILES notation for (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine?
The canonical SMILES for (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine is C[C@H]1CCCN([C@@H](C)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine?
The InChIKey is DBUZKMDXQAMFMD-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12-4-3-9-16(10-12)13(2)11-22(20,21)15-7-5-14(6-8-15)17(18)19/h5-8,12-13H,3-4,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine?
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine has a molecular weight of 326.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine is sourced from PubChem (CID 7376357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).