2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

C26H25NO4S2 — CID 14724127

IUPAC2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29)/b17-14+
InChIKeyLCVANWXTWMDSLV-SAPNQHFASA-N
MW479.62 g/mol
LogP4.90
Rot. Bonds8

About 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (PubChem CID 14724127) has the molecular formula C26H25NO4S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
PubChem CID14724127
Molecular FormulaC26H25NO4S2
Molecular Weight479.62 g/mol
Exact Mass479.12
IUPAC Name2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CC2
InChIInChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29)/b17-14+
InChIKeyLCVANWXTWMDSLV-SAPNQHFASA-N
XLogP4.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The IUPAC name of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid (CID 14724127) is 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid.
What is the SMILES notation for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The canonical SMILES for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CC2.
What is the InChIKey of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
The InChIKey is LCVANWXTWMDSLV-SAPNQHFASA-N. The full InChI is InChI=1S/C26H25NO4S2/c28-26(29)22-13-12-21-11-10-20-8-4-5-9-23(20)25(24(21)18-22)32-16-15-27-33(30,31)17-14-19-6-2-1-3-7-19/h1-9,12-14,17-18,25,27H,10-11,15-16H2,(H,28,29)/b17-14+.
What are the key properties of 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid?
2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid has a molecular weight of 479.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid is sourced from PubChem (CID 14724127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).