1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

C20H19ClN2O5S — CID 31144574

IUPAC1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C20H19ClN2O5S/c21-19-18(6-3-9-22-19)29(25,26)23-10-7-14(8-11-23)20(24)27-13-16-12-15-4-1-2-5-17(15)28-16/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyREFCCDGUWLDNHE-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.63
Rot. Bonds5

About 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate

1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (PubChem CID 31144574) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
PubChem CID31144574
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C20H19ClN2O5S/c21-19-18(6-3-9-22-19)29(25,26)23-10-7-14(8-11-23)20(24)27-13-16-12-15-4-1-2-5-17(15)28-16/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyREFCCDGUWLDNHE-UHFFFAOYSA-N
XLogP3.63
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34155150
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 51331040
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
CID 55859758
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 46512813
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 34974210
1-[(2-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 62941378
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 55511990
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 55512060
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 55897211
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35605639
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31304480

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate (CID 31144574) is 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is O=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1.
What is the InChIKey of 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is REFCCDGUWLDNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c21-19-18(6-3-9-22-19)29(25,26)23-10-7-14(8-11-23)20(24)27-13-16-12-15-4-1-2-5-17(15)28-16/h1-6,9,12,14H,7-8,10-11,13H2.
What are the key properties of 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate?
1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 434.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 31144574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).