methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate

C27H37NO5S — CID 57200576

IUPACmethyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate
SMILESCOC(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H37NO5S/c1-32-27(29)20-25(34(30,31)21-23-10-3-2-4-11-23)19-24-12-5-6-13-26(24)33-18-8-7-9-22-14-16-28-17-15-22/h2-6,10-13,22,25,28H,7-9,14-21H2,1H3
InChIKeyXXNKRPDQPMTDJF-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.32
Rot. Bonds13

About methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate

methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate (PubChem CID 57200576) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate
PubChem CID57200576
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Namemethyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate
SMILESCOC(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H37NO5S/c1-32-27(29)20-25(34(30,31)21-23-10-3-2-4-11-23)19-24-12-5-6-13-26(24)33-18-8-7-9-22-14-16-28-17-15-22/h2-6,10-13,22,25,28H,7-9,14-21H2,1H3
InChIKeyXXNKRPDQPMTDJF-UHFFFAOYSA-N
XLogP4.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate?
The IUPAC name of methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate (CID 57200576) is methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate.
What is the SMILES notation for methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate?
The canonical SMILES for methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate is COC(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate?
The InChIKey is XXNKRPDQPMTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-32-27(29)20-25(34(30,31)21-23-10-3-2-4-11-23)19-24-12-5-6-13-26(24)33-18-8-7-9-22-14-16-28-17-15-22/h2-6,10-13,22,25,28H,7-9,14-21H2,1H3.
What are the key properties of methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate?
methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate has a molecular weight of 487.66 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfonyl-4-[2-(4-piperidin-4-ylbutoxy)phenyl]butanoate is sourced from PubChem (CID 57200576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).