5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H29FN2O6S — CID 58472933

IUPAC5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H29FN2O6S/c1-3-23-17-33(23,32(39)36-43(40,41)25-12-13-25)18-27(37)22-6-4-5-20(15-22)21-9-14-28-26(16-21)29(31(38)35-2)30(42-28)19-7-10-24(34)11-8-19/h3-11,14-16,23,25H,1,12-13,17-18H2,2H3,(H,35,38)(H,36,39)/t23-,33-/m1/s1
InChIKeyWGYZXMCDEIGWCS-PVAZPRTOSA-N
MW600.67 g/mol
LogP5.64
Rot. Bonds10

About 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472933) has the molecular formula C33H29FN2O6S and a molecular weight of 600.67 g/mol. Its IUPAC name is 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID58472933
Molecular FormulaC33H29FN2O6S
Molecular Weight600.67 g/mol
Exact Mass600.17
IUPAC Name5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(CC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H29FN2O6S/c1-3-23-17-33(23,32(39)36-43(40,41)25-12-13-25)18-27(37)22-6-4-5-20(15-22)21-9-14-28-26(16-21)29(31(38)35-2)30(42-28)19-7-10-24(34)11-8-19/h3-11,14-16,23,25H,1,12-13,17-18H2,2H3,(H,35,38)(H,36,39)/t23-,33-/m1/s1
InChIKeyWGYZXMCDEIGWCS-PVAZPRTOSA-N
XLogP5.64
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472933) is 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is WGYZXMCDEIGWCS-PVAZPRTOSA-N. The full InChI is InChI=1S/C33H29FN2O6S/c1-3-23-17-33(23,32(39)36-43(40,41)25-12-13-25)18-27(37)22-6-4-5-20(15-22)21-9-14-28-26(16-21)29(31(38)35-2)30(42-28)19-7-10-24(34)11-8-19/h3-11,14-16,23,25H,1,12-13,17-18H2,2H3,(H,35,38)(H,36,39)/t23-,33-/m1/s1.
What are the key properties of 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).