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

C29H32N2O5S — CID 70689963

IUPAC(4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H32N2O5S/c32-28(36-26-13-15-27(16-14-26)37(34,35)31-19-7-8-20-31)30-21-17-25(18-22-30)29(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,25,33H,7-8,17-22H2
InChIKeyMAONAWILDFEKQA-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.62
Rot. Bonds6

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

(4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate (PubChem CID 70689963) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
PubChem CID70689963
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name(4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H32N2O5S/c32-28(36-26-13-15-27(16-14-26)37(34,35)31-19-7-8-20-31)30-21-17-25(18-22-30)29(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,25,33H,7-8,17-22H2
InChIKeyMAONAWILDFEKQA-UHFFFAOYSA-N
XLogP4.62
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate (CID 70689963) is (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate is O=C(Oc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is MAONAWILDFEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c32-28(36-26-13-15-27(16-14-26)37(34,35)31-19-7-8-20-31)30-21-17-25(18-22-30)29(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,25,33H,7-8,17-22H2.
What are the key properties of (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate?
(4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70689963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).