ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate

C28H36N2O6S2 — CID 59756970

IUPACethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(C(=O)OCC)C2(SCCO)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H36N2O6S2/c1-3-5-20-36-24-11-13-25(14-12-24)38(33,34)29-26(27(32)35-4-2)28(37-21-19-31)15-17-30(18-16-28)22-23-9-7-6-8-10-23/h6-14,26,29,31H,4,15-22H2,1-2H3
InChIKeyLENVRDXSGOIXAU-UHFFFAOYSA-N
MW560.74 g/mol
LogP3.06
Rot. Bonds13

About ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate

ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate (PubChem CID 59756970) has the molecular formula C28H36N2O6S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate
PubChem CID59756970
Molecular FormulaC28H36N2O6S2
Molecular Weight560.74 g/mol
Exact Mass560.20
IUPAC Nameethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate
SMILESCC#CCOc1ccc(S(=O)(=O)NC(C(=O)OCC)C2(SCCO)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H36N2O6S2/c1-3-5-20-36-24-11-13-25(14-12-24)38(33,34)29-26(27(32)35-4-2)28(37-21-19-31)15-17-30(18-16-28)22-23-9-7-6-8-10-23/h6-14,26,29,31H,4,15-22H2,1-2H3
InChIKeyLENVRDXSGOIXAU-UHFFFAOYSA-N
XLogP3.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate (CID 59756970) is ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate is CC#CCOc1ccc(S(=O)(=O)NC(C(=O)OCC)C2(SCCO)CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate?
The InChIKey is LENVRDXSGOIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6S2/c1-3-5-20-36-24-11-13-25(14-12-24)38(33,34)29-26(27(32)35-4-2)28(37-21-19-31)15-17-30(18-16-28)22-23-9-7-6-8-10-23/h6-14,26,29,31H,4,15-22H2,1-2H3.
What are the key properties of ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate?
ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate has a molecular weight of 560.74 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-4-(2-hydroxyethylsulfanyl)piperidin-4-yl]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 59756970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).