5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H25FN2O5S — CID 59275189

IUPAC5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NS(=O)(=O)C(C)(C)C)c3)cc12
InChIInChI=1S/C27H25FN2O5S/c1-27(2,3)36(33,34)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(35-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKeyZPPMJAQDCFAGKB-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.12
Rot. Bonds5

About 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275189) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275189
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NS(=O)(=O)C(C)(C)C)c3)cc12
InChIInChI=1S/C27H25FN2O5S/c1-27(2,3)36(33,34)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(35-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKeyZPPMJAQDCFAGKB-UHFFFAOYSA-N
XLogP5.12
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275189) is 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NS(=O)(=O)C(C)(C)C)c3)cc12.
What is the InChIKey of 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is ZPPMJAQDCFAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-27(2,3)36(33,34)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(35-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylsulfonylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).