ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate

C14H18N2O6S — CID 818667

IUPACethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O6S/c1-2-22-14(17)11-7-9-15(10-8-11)23(20,21)13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyPGKAHMXTWUDWAV-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.56
Rot. Bonds5

About ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 818667) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID818667
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Nameethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O6S/c1-2-22-14(17)11-7-9-15(10-8-11)23(20,21)13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyPGKAHMXTWUDWAV-UHFFFAOYSA-N
XLogP1.56
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2-Nitrophenyl)sulfonyl]piperidine-3-carboxylic acid
CID 2769961
Ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate
CID 2883296
3,5-Dimethyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 3109782
Ethyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4386265
1-(2-Nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 818663
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
4-({1-[(2-Nitrophenyl)sulfonyl]-4-piperidinyl}carbonyl)morpholine
CID 1190339
Ethyl 1-[(4-chloro-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylate
CID 3729614
Methyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4411162
4-Methyl-1-(2-nitro-benzenesulfonyl)-piperidine
CID 2843138
3-Methyl-1-(2-nitro-benzenesulfonyl)-piperidine
CID 3107290
dimethyl (6Z)-1-(2-nitrophenyl)sulfonyl-2,3,5,8-tetrahydroazocine-4,4-dicarboxylate
CID 44247993

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 818667) is ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PGKAHMXTWUDWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-2-22-14(17)11-7-9-15(10-8-11)23(20,21)13-6-4-3-5-12(13)16(18)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 818667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).