(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate

C27H29NO5S — CID 70683663

IUPAC(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29NO5S/c1-2-34(31,32)25-15-13-24(14-16-25)33-26(29)28-19-17-23(18-20-28)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3
InChIKeyIKDXTBDJUVRFGO-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.63
Rot. Bonds6

About (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate

(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate (PubChem CID 70683663) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
PubChem CID70683663
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29NO5S/c1-2-34(31,32)25-15-13-24(14-16-25)33-26(29)28-19-17-23(18-20-28)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3
InChIKeyIKDXTBDJUVRFGO-UHFFFAOYSA-N
XLogP4.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate (CID 70683663) is (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate is CCS(=O)(=O)c1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is IKDXTBDJUVRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-2-34(31,32)25-15-13-24(14-16-25)33-26(29)28-19-17-23(18-20-28)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3.
What are the key properties of (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
(4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).