2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C33H30FN3O5S — CID 91089879

IUPAC2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(NC(=O)c1cccc(-c2cc3c(C(N)=O)c(Cc4ccc(F)cc4)oc3cc2NS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C33H30FN3O5S/c1-33(2,23-10-5-4-6-11-23)36-32(39)22-9-7-8-21(17-22)25-18-26-28(19-27(25)37-43(3,40)41)42-29(30(26)31(35)38)16-20-12-14-24(34)15-13-20/h4-15,17-19,37H,16H2,1-3H3,(H2,35,38)(H,36,39)
InChIKeyANWJLPGAIFKRMO-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.97
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 91089879) has the molecular formula C33H30FN3O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID91089879
Molecular FormulaC33H30FN3O5S
Molecular Weight599.68 g/mol
Exact Mass599.19
IUPAC Name2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCC(C)(NC(=O)c1cccc(-c2cc3c(C(N)=O)c(Cc4ccc(F)cc4)oc3cc2NS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C33H30FN3O5S/c1-33(2,23-10-5-4-6-11-23)36-32(39)22-9-7-8-21(17-22)25-18-26-28(19-27(25)37-43(3,40)41)42-29(30(26)31(35)38)16-20-12-14-24(34)15-13-20/h4-15,17-19,37H,16H2,1-3H3,(H2,35,38)(H,36,39)
InChIKeyANWJLPGAIFKRMO-UHFFFAOYSA-N
XLogP5.97
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(cyclopropylsulfinylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 143956932
3-[3-ethyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-N-(2-phenylpropan-2-yl)benzamide
CID 123686995
2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91270861
2-[(4-fluorophenyl)methyl]-6-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 67217154
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275466
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[[1-(1,5-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 123186297
2-[(4-fluorophenyl)methyl]-5-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 90948413
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91512542

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 91089879) is 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CC(C)(NC(=O)c1cccc(-c2cc3c(C(N)=O)c(Cc4ccc(F)cc4)oc3cc2NS(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is ANWJLPGAIFKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5S/c1-33(2,23-10-5-4-6-11-23)36-32(39)22-9-7-8-21(17-22)25-18-26-28(19-27(25)37-43(3,40)41)42-29(30(26)31(35)38)16-20-12-14-24(34)15-13-20/h4-15,17-19,37H,16H2,1-3H3,(H2,35,38)(H,36,39).
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 599.68 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-(methanesulfonamido)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91089879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).