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

C28H26FN3O4S — CID 71138702

IUPAC6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCCC#N)c(-c3ccccc3)cc12
InChIInChI=1S/C28H26FN3O4S/c1-31-28(33)26-23-17-22(19-9-5-4-6-10-19)24(32-37(34,35)16-8-3-2-7-15-30)18-25(23)36-27(26)20-11-13-21(29)14-12-20/h4-6,9-14,17-18,32H,2-3,7-8,16H2,1H3,(H,31,33)
InChIKeyPKGBKRHHXUGANO-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.09
Rot. Bonds10

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

6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide (PubChem CID 71138702) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
PubChem CID71138702
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCCC#N)c(-c3ccccc3)cc12
InChIInChI=1S/C28H26FN3O4S/c1-31-28(33)26-23-17-22(19-9-5-4-6-10-19)24(32-37(34,35)16-8-3-2-7-15-30)18-25(23)36-27(26)20-11-13-21(29)14-12-20/h4-6,9-14,17-18,32H,2-3,7-8,16H2,1H3,(H,31,33)
InChIKeyPKGBKRHHXUGANO-UHFFFAOYSA-N
XLogP6.09
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
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
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-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide
CID 155099735
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)-4-methoxyphenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 90302624
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide (CID 71138702) is 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCCCC#N)c(-c3ccccc3)cc12.
What is the InChIKey of 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide?
The InChIKey is PKGBKRHHXUGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-31-28(33)26-23-17-22(19-9-5-4-6-10-19)24(32-37(34,35)16-8-3-2-7-15-30)18-25(23)36-27(26)20-11-13-21(29)14-12-20/h4-6,9-14,17-18,32H,2-3,7-8,16H2,1H3,(H,31,33).
What are the key properties of 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide?
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71138702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).