ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

C14H16N2O6S — CID 140882354

IUPACethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6S/c1-2-22-14(17)13-5-3-4-10-15(13)23(20,21)12-8-6-11(7-9-12)16(18)19/h3-4,6-9,13H,2,5,10H2,1H3/t13-/m0/s1
InChIKeyVVUNJSZCPOFZKO-ZDUSSCGKSA-N
MW340.36 g/mol
LogP1.48
Rot. Bonds5

About ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 140882354) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID140882354
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Nameethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6S/c1-2-22-14(17)13-5-3-4-10-15(13)23(20,21)12-8-6-11(7-9-12)16(18)19/h3-4,6-9,13H,2,5,10H2,1H3/t13-/m0/s1
InChIKeyVVUNJSZCPOFZKO-ZDUSSCGKSA-N
XLogP1.48
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate
CID 10696262
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 162693822
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 140882354) is ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@@H]1CC=CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is VVUNJSZCPOFZKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-2-22-14(17)13-5-3-4-10-15(13)23(20,21)12-8-6-11(7-9-12)16(18)19/h3-4,6-9,13H,2,5,10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 140882354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).