2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C19H21ClN2O5S — CID 46602847

IUPAC2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C19H21ClN2O5S/c20-16-3-1-4-17(13-16)26-11-12-27-19(23)15-6-9-22(10-7-15)28(24,25)18-5-2-8-21-14-18/h1-5,8,13-15H,6-7,9-12H2
InChIKeySNVZRQRTQCYBGD-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.76
Rot. Bonds7

About 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 46602847) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID46602847
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C19H21ClN2O5S/c20-16-3-1-4-17(13-16)26-11-12-27-19(23)15-6-9-22(10-7-15)28(24,25)18-5-2-8-21-14-18/h1-5,8,13-15H,6-7,9-12H2
InChIKeySNVZRQRTQCYBGD-UHFFFAOYSA-N
XLogP2.76
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55309409
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 167974641
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 46602847) is 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is O=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is SNVZRQRTQCYBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c20-16-3-1-4-17(13-16)26-11-12-27-19(23)15-6-9-22(10-7-15)28(24,25)18-5-2-8-21-14-18/h1-5,8,13-15H,6-7,9-12H2.
What are the key properties of 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46602847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).