pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate

C26H33NO5S — CID 4855583

IUPACpentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate
SMILESCCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C26H33NO5S/c1-7-8-9-14-31-25(28)24-18(3)32-23-15-17(2)22(16-21(23)24)27-33(29,30)20-12-10-19(11-13-20)26(4,5)6/h10-13,15-16,27H,7-9,14H2,1-6H3
InChIKeyBJXYYWLWFLBFNK-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.49
Rot. Bonds8

About pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate

pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate (PubChem CID 4855583) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate
PubChem CID4855583
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Namepentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate
SMILESCCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C26H33NO5S/c1-7-8-9-14-31-25(28)24-18(3)32-23-15-17(2)22(16-21(23)24)27-33(29,30)20-12-10-19(11-13-20)26(4,5)6/h10-13,15-16,27H,7-9,14H2,1-6H3
InChIKeyBJXYYWLWFLBFNK-UHFFFAOYSA-N
XLogP6.49
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate?
The IUPAC name of pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate (CID 4855583) is pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate?
The canonical SMILES for pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate is CCCCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate?
The InChIKey is BJXYYWLWFLBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-7-8-9-14-31-25(28)24-18(3)32-23-15-17(2)22(16-21(23)24)27-33(29,30)20-12-10-19(11-13-20)26(4,5)6/h10-13,15-16,27H,7-9,14H2,1-6H3.
What are the key properties of pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate?
pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).