5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C26H32FN3O4S — CID 44514420

IUPAC5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H32FN3O4S/c1-5-29(6-2)13-14-30(35(4,32)33)22-16-23-21(15-20(22)17-7-8-17)24(26(31)28-3)25(34-23)18-9-11-19(27)12-10-18/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,28,31)
InChIKeyPXZNTIIXGRARRN-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.58
Rot. Bonds10

About 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 44514420) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID44514420
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Name5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C26H32FN3O4S/c1-5-29(6-2)13-14-30(35(4,32)33)22-16-23-21(15-20(22)17-7-8-17)24(26(31)28-3)25(34-23)18-9-11-19(27)12-10-18/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,28,31)
InChIKeyPXZNTIIXGRARRN-UHFFFAOYSA-N
XLogP4.58
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 44514420) is 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCN(CC)CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PXZNTIIXGRARRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-5-29(6-2)13-14-30(35(4,32)33)22-16-23-21(15-20(22)17-7-8-17)24(26(31)28-3)25(34-23)18-9-11-19(27)12-10-18/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,28,31).
What are the key properties of 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[2-(diethylamino)ethyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 44514420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).