ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride

C21H26ClNO5S — CID 11697886

IUPACethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCNCC1.Cl
InChIInChI=1S/C21H25NO5S.ClH/c1-2-26-20(23)21(12-14-22-15-13-21)16-28(24,25)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h3-11,22H,2,12-16H2,1H3;1H
InChIKeyAJWJFEIDSKFMKZ-UHFFFAOYSA-N
MW439.96 g/mol
LogP3.61
Rot. Bonds7

About ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride

ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 11697886) has the molecular formula C21H26ClNO5S and a molecular weight of 439.96 g/mol. Its IUPAC name is ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride
PubChem CID11697886
Molecular FormulaC21H26ClNO5S
Molecular Weight439.96 g/mol
Exact Mass439.12
IUPAC Nameethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCNCC1.Cl
InChIInChI=1S/C21H25NO5S.ClH/c1-2-26-20(23)21(12-14-22-15-13-21)16-28(24,25)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h3-11,22H,2,12-16H2,1H3;1H
InChIKeyAJWJFEIDSKFMKZ-UHFFFAOYSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride (CID 11697886) is ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCNCC1.Cl.
What is the InChIKey of ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is AJWJFEIDSKFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S.ClH/c1-2-26-20(23)21(12-14-22-15-13-21)16-28(24,25)19-10-8-18(9-11-19)27-17-6-4-3-5-7-17;/h3-11,22H,2,12-16H2,1H3;1H.
What are the key properties of ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride?
ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 439.96 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-phenoxyphenyl)sulfonylmethyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 11697886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).