(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine

C12H16N2O4S — CID 779289

IUPAC(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-10-4-2-3-9-13(10)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyIBATUZBCIWHCAC-JTQLQIEISA-N
MW284.34 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine

(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 779289) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID779289
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-10-4-2-3-9-13(10)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyIBATUZBCIWHCAC-JTQLQIEISA-N
XLogP2.16
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.16
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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Related Compounds

4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
CID 60535859
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine (CID 779289) is (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine is C[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is IBATUZBCIWHCAC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-10-4-2-3-9-13(10)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10H,2-4,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine has a molecular weight of 284.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 779289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).