(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

C25H25NO5S — CID 4784120

IUPAC(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H25NO5S/c27-25(21-15-17-26(18-16-21)32(28,29)24-9-5-2-6-10-24)31-23-13-11-22(12-14-23)30-19-20-7-3-1-4-8-20/h1-14,21H,15-19H2
InChIKeyDCOJGTIYVCYMSV-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.27
Rot. Bonds7

About (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 4784120) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID4784120
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H25NO5S/c27-25(21-15-17-26(18-16-21)32(28,29)24-9-5-2-6-10-24)31-23-13-11-22(12-14-23)30-19-20-7-3-1-4-8-20/h1-14,21H,15-19H2
InChIKeyDCOJGTIYVCYMSV-UHFFFAOYSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-[[4-(phenoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39508472
1-(4-methylphenyl)sulfonyl-N-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46590461
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
1-[3-(phenoxymethyl)phenyl]sulfonylazepane
CID 71691343
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
(4-phenylmethoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16591321
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 4784120) is (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is DCOJGTIYVCYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c27-25(21-15-17-26(18-16-21)32(28,29)24-9-5-2-6-10-24)31-23-13-11-22(12-14-23)30-19-20-7-3-1-4-8-20/h1-14,21H,15-19H2.
What are the key properties of (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 4784120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).