ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

C13H17ClN2O4S — CID 822460

IUPACethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-20-13(17)10-5-7-16(8-6-10)21(18,19)11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyRVWRVVJZXSWDBY-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.70
Rot. Bonds4

About ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (PubChem CID 822460) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
PubChem CID822460
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-2-20-13(17)10-5-7-16(8-6-10)21(18,19)11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyRVWRVVJZXSWDBY-UHFFFAOYSA-N
XLogP1.70
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-4-carboxylate
CID 54934456
(3R)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxamide;methane
CID 163464809
ethyl 1-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 20958781
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
CID 62706978
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (CID 822460) is ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is RVWRVVJZXSWDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-2-20-13(17)10-5-7-16(8-6-10)21(18,19)11-3-4-12(14)15-9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 822460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).