ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

C26H31NO5S — CID 46939656

IUPACethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C26H31NO5S/c1-5-17-27-18-15-26(16-19-27,25(28)31-6-2)33(29,30)24-13-11-23(12-14-24)32-22-9-7-21(8-10-22)20(3)4/h1,7-14,20H,6,15-19H2,2-4H3
InChIKeyOXNLTYWIPIDZIK-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.41
Rot. Bonds8

About ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (PubChem CID 46939656) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
PubChem CID46939656
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Nameethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIInChI=1S/C26H31NO5S/c1-5-17-27-18-15-26(16-19-27,25(28)31-6-2)33(29,30)24-13-11-23(12-14-24)32-22-9-7-21(8-10-22)20(3)4/h1,7-14,20H,6,15-19H2,2-4H3
InChIKeyOXNLTYWIPIDZIK-UHFFFAOYSA-N
XLogP4.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
4-[4-(3,4-dimethoxyphenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide;hydrochloride
CID 131723836
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (CID 46939656) is ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is C#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The InChIKey is OXNLTYWIPIDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-5-17-27-18-15-26(16-19-27,25(28)31-6-2)33(29,30)24-13-11-23(12-14-24)32-22-9-7-21(8-10-22)20(3)4/h1,7-14,20H,6,15-19H2,2-4H3.
What are the key properties of ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is sourced from PubChem (CID 46939656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).