[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate

C28H24ClNO5S — CID 67704886

IUPAC[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c(CCNS(=O)(=O)C=C(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C28H24ClNO5S/c29-23-14-12-22(13-15-23)26(20-6-2-1-3-7-20)19-36(33,34)30-17-16-21-8-4-10-25-24(21)9-5-11-27(25)35-28(32)18-31/h1-15,19,30-31H,16-18H2
InChIKeyXWIBXRCHRFLXBK-UHFFFAOYSA-N
MW522.02 g/mol
LogP4.94
Rot. Bonds9

About [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate

[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate (PubChem CID 67704886) has the molecular formula C28H24ClNO5S and a molecular weight of 522.02 g/mol. Its IUPAC name is [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate
PubChem CID67704886
Molecular FormulaC28H24ClNO5S
Molecular Weight522.02 g/mol
Exact Mass521.11
IUPAC Name[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c(CCNS(=O)(=O)C=C(c3ccccc3)c3ccc(Cl)cc3)cccc12
InChIInChI=1S/C28H24ClNO5S/c29-23-14-12-22(13-15-23)26(20-6-2-1-3-7-20)19-36(33,34)30-17-16-21-8-4-10-25-24(21)9-5-11-27(25)35-28(32)18-31/h1-15,19,30-31H,16-18H2
InChIKeyXWIBXRCHRFLXBK-UHFFFAOYSA-N
XLogP4.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate?
The IUPAC name of [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate (CID 67704886) is [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate.
What is the SMILES notation for [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate?
The canonical SMILES for [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate is O=C(CO)Oc1cccc2c(CCNS(=O)(=O)C=C(c3ccccc3)c3ccc(Cl)cc3)cccc12.
What is the InChIKey of [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate?
The InChIKey is XWIBXRCHRFLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5S/c29-23-14-12-22(13-15-23)26(20-6-2-1-3-7-20)19-36(33,34)30-17-16-21-8-4-10-25-24(21)9-5-11-27(25)35-28(32)18-31/h1-15,19,30-31H,16-18H2.
What are the key properties of [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate?
[5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate has a molecular weight of 522.02 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[2-(4-chlorophenyl)-2-phenylethenyl]sulfonylamino]ethyl]naphthalen-1-yl] 2-hydroxyacetate is sourced from PubChem (CID 67704886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).