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

C27H37NO5S — CID 19751743

IUPAC[2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate
SMILESCC(CS(=O)(=O)Cc1ccccc1)C(=O)OCc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C27H37NO5S/c1-22(20-34(30,31)21-24-10-3-2-4-11-24)27(29)33-19-25-12-5-6-13-26(25)32-18-8-7-9-23-14-16-28-17-15-23/h2-6,10-13,22-23,28H,7-9,14-21H2,1H3
InChIKeyNOYNIBISBHISOJ-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.53
Rot. Bonds13

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

[2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate (PubChem CID 19751743) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate
PubChem CID19751743
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Name[2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate
SMILESCC(CS(=O)(=O)Cc1ccccc1)C(=O)OCc1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C27H37NO5S/c1-22(20-34(30,31)21-24-10-3-2-4-11-24)27(29)33-19-25-12-5-6-13-26(25)32-18-8-7-9-23-14-16-28-17-15-23/h2-6,10-13,22-23,28H,7-9,14-21H2,1H3
InChIKeyNOYNIBISBHISOJ-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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 [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate?
The IUPAC name of [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate (CID 19751743) is [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate.
What is the SMILES notation for [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate?
The canonical SMILES for [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate is CC(CS(=O)(=O)Cc1ccccc1)C(=O)OCc1ccccc1OCCCCC1CCNCC1.
What is the InChIKey of [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate?
The InChIKey is NOYNIBISBHISOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-22(20-34(30,31)21-24-10-3-2-4-11-24)27(29)33-19-25-12-5-6-13-26(25)32-18-8-7-9-23-14-16-28-17-15-23/h2-6,10-13,22-23,28H,7-9,14-21H2,1H3.
What are the key properties of [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate?
[2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate has a molecular weight of 487.66 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-piperidin-4-ylbutoxy)phenyl]methyl 3-benzylsulfonyl-2-methylpropanoate is sourced from PubChem (CID 19751743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).