ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate

C14H17ClN2O6S — CID 3729614

IUPACethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17ClN2O6S/c1-2-23-14(18)10-5-7-16(8-6-10)24(21,22)11-3-4-12(15)13(9-11)17(19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDFDILNXJBYMJGF-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.21
Rot. Bonds5

About ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3729614) has the molecular formula C14H17ClN2O6S and a molecular weight of 376.82 g/mol. Its IUPAC name is ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3729614
Molecular FormulaC14H17ClN2O6S
Molecular Weight376.82 g/mol
Exact Mass376.05
IUPAC Nameethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17ClN2O6S/c1-2-23-14(18)10-5-7-16(8-6-10)24(21,22)11-3-4-12(15)13(9-11)17(19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDFDILNXJBYMJGF-UHFFFAOYSA-N
XLogP2.21
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.21
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

Ethyl 1-[(2-nitrophenyl)sulfonyl]-4-piperidinecarboxylate
CID 818667
1-(4-chloro-3-nitrophenyl)sulfonyl-N-cyclopropylpiperidine-4-carboxamide
CID 4798697
2-Oxopropyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 3488472
4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713698
1-(2-Chloro-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
CID 3861246
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid
CID 2764188
4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine
CID 2777378
1-(4-Nitro-benzenesulfonyl)-piperidine-4-carboxylic acid methyl ester
CID 3112496
Ethyl 1-((3-nitrophenyl)sulfonyl)piperidine-4-carboxylate
CID 2951635
1-(4-Chloro-3-nitrobenzenesulfonyl)-4-methylpiperidine
CID 3854889
Methyl 1-(4-fluoro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 8317337
Ethyl 1-(4-fluoro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 8467273

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3729614) is ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is DFDILNXJBYMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O6S/c1-2-23-14(18)10-5-7-16(8-6-10)24(21,22)11-3-4-12(15)13(9-11)17(19)20/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-3-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3729614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).