2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide

C29H29FN2O4S — CID 71138955

IUPAC2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCC(=CCCCS(=O)(=O)NC1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)C4=CC=CC=C4)C
InChIInChI=1S/C29H29FN2O4S/c1-19(2)9-7-8-16-37(34,35)32-25-18-26-24(17-23(25)20-10-5-4-6-11-20)27(29(33)31-3)28(36-26)21-12-14-22(30)15-13-21/h4-6,9-15,17-18,32H,7-8,16H2,1-3H3,(H,31,33)
InChIKeyMNJNKRNIVZMVFX-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.30
Rot. Bonds9

About 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 71138955) has the molecular formula C29H29FN2O4S and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID71138955
Molecular FormulaC29H29FN2O4S
Molecular Weight520.60 g/mol
Exact Mass520.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCC(=CCCCS(=O)(=O)NC1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)C4=CC=CC=C4)C
InChIInChI=1S/C29H29FN2O4S/c1-19(2)9-7-8-16-37(34,35)32-25-18-26-24(17-23(25)20-10-5-4-6-11-20)27(29(33)31-3)28(36-26)21-12-14-22(30)15-13-21/h4-6,9-15,17-18,32H,7-8,16H2,1-3H3,(H,31,33)
InChIKeyMNJNKRNIVZMVFX-UHFFFAOYSA-N
XLogP6.30
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity886

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide (CID 71138955) is 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide is CC(=CCCCS(=O)(=O)NC1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)C4=CC=CC=C4)C.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is MNJNKRNIVZMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4S/c1-19(2)9-7-8-16-37(34,35)32-25-18-26-24(17-23(25)20-10-5-4-6-11-20)27(29(33)31-3)28(36-26)21-12-14-22(30)15-13-21/h4-6,9-15,17-18,32H,7-8,16H2,1-3H3,(H,31,33).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71138955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).