methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate

C27H37NO5S — CID 57095450

IUPACmethyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate
SMILESCCCC(Oc1ccccc1CC(CC(=O)OC)S(=O)(=O)Cc1ccccc1)C1CCNCC1
InChIInChI=1S/C27H37NO5S/c1-3-9-25(22-14-16-28-17-15-22)33-26-13-8-7-12-23(26)18-24(19-27(29)32-2)34(30,31)20-21-10-5-4-6-11-21/h4-8,10-13,22,24-25,28H,3,9,14-20H2,1-2H3
InChIKeyPBVVFTZQUBQSGD-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.32
Rot. Bonds12

About methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate

methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate (PubChem CID 57095450) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate
PubChem CID57095450
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Namemethyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate
SMILESCCCC(Oc1ccccc1CC(CC(=O)OC)S(=O)(=O)Cc1ccccc1)C1CCNCC1
InChIInChI=1S/C27H37NO5S/c1-3-9-25(22-14-16-28-17-15-22)33-26-13-8-7-12-23(26)18-24(19-27(29)32-2)34(30,31)20-21-10-5-4-6-11-21/h4-8,10-13,22,24-25,28H,3,9,14-20H2,1-2H3
InChIKeyPBVVFTZQUBQSGD-UHFFFAOYSA-N
XLogP4.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate?
The IUPAC name of methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate (CID 57095450) is methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate.
What is the SMILES notation for methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate?
The canonical SMILES for methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate is CCCC(Oc1ccccc1CC(CC(=O)OC)S(=O)(=O)Cc1ccccc1)C1CCNCC1.
What is the InChIKey of methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate?
The InChIKey is PBVVFTZQUBQSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-3-9-25(22-14-16-28-17-15-22)33-26-13-8-7-12-23(26)18-24(19-27(29)32-2)34(30,31)20-21-10-5-4-6-11-21/h4-8,10-13,22,24-25,28H,3,9,14-20H2,1-2H3.
What are the key properties of methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate?
methyl 3-benzylsulfonyl-4-[2-(1-piperidin-4-ylbutoxy)phenyl]butanoate has a molecular weight of 487.66 g/mol, XLogP of 4.32, 12 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-(1-piperidin-4-ylbutoxy)phenyl]butanoate is sourced from PubChem (CID 57095450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).