5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H27FN2O6S — CID 58472532

IUPAC5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(C(=O)NS(=O)(=O)C5CC5)CC4)c3)cc12
InChIInChI=1S/C31H27FN2O6S/c1-33-29(36)27-24-16-20(7-12-26(24)40-28(27)18-5-8-22(32)9-6-18)19-3-2-4-21(15-19)25(35)17-31(13-14-31)30(37)34-41(38,39)23-10-11-23/h2-9,12,15-16,23H,10-11,13-14,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyIUEZPJRNKUSERD-UHFFFAOYSA-N
MW574.63 g/mol
LogP5.23
Rot. Bonds9

About 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472532) has the molecular formula C31H27FN2O6S and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID58472532
Molecular FormulaC31H27FN2O6S
Molecular Weight574.63 g/mol
Exact Mass574.16
IUPAC Name5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(C(=O)NS(=O)(=O)C5CC5)CC4)c3)cc12
InChIInChI=1S/C31H27FN2O6S/c1-33-29(36)27-24-16-20(7-12-26(24)40-28(27)18-5-8-22(32)9-6-18)19-3-2-4-21(15-19)25(35)17-31(13-14-31)30(37)34-41(38,39)23-10-11-23/h2-9,12,15-16,23H,10-11,13-14,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyIUEZPJRNKUSERD-UHFFFAOYSA-N
XLogP5.23
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472532) is 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)CC4(C(=O)NS(=O)(=O)C5CC5)CC4)c3)cc12.
What is the InChIKey of 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is IUEZPJRNKUSERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O6S/c1-33-29(36)27-24-16-20(7-12-26(24)40-28(27)18-5-8-22(32)9-6-18)19-3-2-4-21(15-19)25(35)17-31(13-14-31)30(37)34-41(38,39)23-10-11-23/h2-9,12,15-16,23H,10-11,13-14,17H2,1H3,(H,33,36)(H,34,37).
What are the key properties of 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).