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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCC=C(C)C)c(-c3ccccc3)cc12
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
MW520.63 g/mol
LogP6.75
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 520.63 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 Weight520.63 g/mol
Exact Mass520.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCC=C(C)C)c(-c3ccccc3)cc12
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
XLogP6.75
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1-benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67393525
5-bromo-2-(4-fluorophenyl)-N-methyl-6-(3-morpholin-4-ylpropylsulfonylamino)-1-benzofuran-3-carboxamide
CID 67394929
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139866

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 CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCC=C(C)C)c(-c3ccccc3)cc12.
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 520.63 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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).