tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate

C26H23NO5S — CID 50936660

IUPACtert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate
SMILESC#Cc1ccccc1N(C#Cc1ccc(C(=O)OC(C)(C)C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23NO5S/c1-6-20-9-7-8-10-23(20)27(33(29,30)22-14-11-19(2)12-15-22)18-17-21-13-16-24(31-21)25(28)32-26(3,4)5/h1,7-16H,2-5H3
InChIKeyGCLQSIHJEHVQQR-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate

tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate (PubChem CID 50936660) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate
PubChem CID50936660
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Nametert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate
SMILESC#Cc1ccccc1N(C#Cc1ccc(C(=O)OC(C)(C)C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H23NO5S/c1-6-20-9-7-8-10-23(20)27(33(29,30)22-14-11-19(2)12-15-22)18-17-21-13-16-24(31-21)25(28)32-26(3,4)5/h1,7-16H,2-5H3
InChIKeyGCLQSIHJEHVQQR-UHFFFAOYSA-N
XLogP4.73
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate (CID 50936660) is tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate is C#Cc1ccccc1N(C#Cc1ccc(C(=O)OC(C)(C)C)o1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate?
The InChIKey is GCLQSIHJEHVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-6-20-9-7-8-10-23(20)27(33(29,30)22-14-11-19(2)12-15-22)18-17-21-13-16-24(31-21)25(28)32-26(3,4)5/h1,7-16H,2-5H3.
What are the key properties of tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate?
tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate is sourced from PubChem (CID 50936660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).