2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide

C33H27F2N3O5S — CID 59275167

IUPAC2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3F)cc12
InChIInChI=1S/C33H27F2N3O5S/c1-36-32(40)29-25-17-24(27(38-44(2,41)42)18-28(25)43-30(29)19-8-11-22(34)12-9-19)23-16-20(10-13-26(23)35)31(39)37-33(14-15-33)21-6-4-3-5-7-21/h3-13,16-18,38H,14-15H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyRZUVAYZGNCDXMM-UHFFFAOYSA-N
MW615.66 g/mol
LogP6.20
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275167) has the molecular formula C33H27F2N3O5S and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275167
Molecular FormulaC33H27F2N3O5S
Molecular Weight615.66 g/mol
Exact Mass615.16
IUPAC Name2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3F)cc12
InChIInChI=1S/C33H27F2N3O5S/c1-36-32(40)29-25-17-24(27(38-44(2,41)42)18-28(25)43-30(29)19-8-11-22(34)12-9-19)23-16-20(10-13-26(23)35)31(39)37-33(14-15-33)21-6-4-3-5-7-21/h3-13,16-18,38H,14-15H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyRZUVAYZGNCDXMM-UHFFFAOYSA-N
XLogP6.20
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
5-[4-(2-chlorophenyl)-3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472947
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275695
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
CID 67211581
2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 90749196

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide (CID 59275167) is 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3F)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is RZUVAYZGNCDXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O5S/c1-36-32(40)29-25-17-24(27(38-44(2,41)42)18-28(25)43-30(29)19-8-11-22(34)12-9-19)23-16-20(10-13-26(23)35)31(39)37-33(14-15-33)21-6-4-3-5-7-21/h3-13,16-18,38H,14-15H2,1-2H3,(H,36,40)(H,37,39).
What are the key properties of 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 615.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-fluoro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-6-(methanesulfonamido)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).