4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

C26H25NO7S — CID 86690059

IUPAC4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25NO7S/c28-24(29)26(15-17-27(18-16-26)25(30)33-19-20-7-3-1-4-8-20)35(31,32)23-13-11-22(12-14-23)34-21-9-5-2-6-10-21/h1-14H,15-19H2,(H,28,29)
InChIKeyRXZLIHGSTLLDLX-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.51
Rot. Bonds7

About 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 86690059) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID86690059
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25NO7S/c28-24(29)26(15-17-27(18-16-26)25(30)33-19-20-7-3-1-4-8-20)35(31,32)23-13-11-22(12-14-23)34-21-9-5-2-6-10-21/h1-14H,15-19H2,(H,28,29)
InChIKeyRXZLIHGSTLLDLX-UHFFFAOYSA-N
XLogP4.51
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 3-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 68561745
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (CID 86690059) is 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is O=C(OCc1ccccc1)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is RXZLIHGSTLLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7S/c28-24(29)26(15-17-27(18-16-26)25(30)33-19-20-7-3-1-4-8-20)35(31,32)23-13-11-22(12-14-23)34-21-9-5-2-6-10-21/h1-14H,15-19H2,(H,28,29).
What are the key properties of 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 86690059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).