6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H24BrFN2O5S — CID 71258318

IUPAC6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(Br)c(CO)c3)c(C3CC3)cc12
InChIInChI=1S/C27H24BrFN2O5S/c1-30-27(33)25-21-11-20(16-3-4-16)23(12-24(21)36-26(25)17-5-7-19(29)8-6-17)31-37(34,35)14-15-2-9-22(28)18(10-15)13-32/h2,5-12,16,31-32H,3-4,13-14H2,1H3,(H,30,33)
InChIKeyDNXDBMUWSCBSPM-UHFFFAOYSA-N
MW587.47 g/mol
LogP5.67
Rot. Bonds8

About 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71258318) has the molecular formula C27H24BrFN2O5S and a molecular weight of 587.47 g/mol. Its IUPAC name is 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71258318
Molecular FormulaC27H24BrFN2O5S
Molecular Weight587.47 g/mol
Exact Mass586.06
IUPAC Name6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(Br)c(CO)c3)c(C3CC3)cc12
InChIInChI=1S/C27H24BrFN2O5S/c1-30-27(33)25-21-11-20(16-3-4-16)23(12-24(21)36-26(25)17-5-7-19(29)8-6-17)31-37(34,35)14-15-2-9-22(28)18(10-15)13-32/h2,5-12,16,31-32H,3-4,13-14H2,1H3,(H,30,33)
InChIKeyDNXDBMUWSCBSPM-UHFFFAOYSA-N
XLogP5.67
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768
6-[2-[4-bromo-3-(trifluoromethyl)phenyl]ethylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67354766
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 71258701
6-[[4-bromo-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258632
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121348667
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
CID 67353909
6-[[4-bromo-3-fluoro-5-(hydroxymethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 71258782
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67352773
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71258318) is 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)Cc3ccc(Br)c(CO)c3)c(C3CC3)cc12.
What is the InChIKey of 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is DNXDBMUWSCBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O5S/c1-30-27(33)25-21-11-20(16-3-4-16)23(12-24(21)36-26(25)17-5-7-19(29)8-6-17)31-37(34,35)14-15-2-9-22(28)18(10-15)13-32/h2,5-12,16,31-32H,3-4,13-14H2,1H3,(H,30,33).
What are the key properties of 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 587.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71258318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).