5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H23F2N3O4S2 — CID 71139576

IUPAC5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(F)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C31H23F2N3O4S2/c1-3-42(38,39)36-25-16-26-22(28(30(37)34-2)29(40-26)17-8-11-19(32)12-9-17)15-20(25)18-10-13-23(33)21(14-18)31-35-24-6-4-5-7-27(24)41-31/h4-16,36H,3H2,1-2H3,(H,34,37)
InChIKeyIOSYQJZTYCIROD-UHFFFAOYSA-N
MW603.67 g/mol
LogP7.44
Rot. Bonds7

About 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71139576) has the molecular formula C31H23F2N3O4S2 and a molecular weight of 603.67 g/mol. Its IUPAC name is 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71139576
Molecular FormulaC31H23F2N3O4S2
Molecular Weight603.67 g/mol
Exact Mass603.11
IUPAC Name5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(F)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C31H23F2N3O4S2/c1-3-42(38,39)36-25-16-26-22(28(30(37)34-2)29(40-26)17-8-11-19(32)12-9-17)15-20(25)18-10-13-23(33)21(14-18)31-35-24-6-4-5-7-27(24)41-31/h4-16,36H,3H2,1-2H3,(H,34,37)
InChIKeyIOSYQJZTYCIROD-UHFFFAOYSA-N
XLogP7.44
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1-benzofuran-3-carboxamide
CID 71139388
5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139961
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)-4-methoxyphenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 90302624
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944
5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139866
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332816
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332842
5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139419
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
CID 118589295
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139939

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71139576) is 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(F)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is IOSYQJZTYCIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O4S2/c1-3-42(38,39)36-25-16-26-22(28(30(37)34-2)29(40-26)17-8-11-19(32)12-9-17)15-20(25)18-10-13-23(33)21(14-18)31-35-24-6-4-5-7-27(24)41-31/h4-16,36H,3H2,1-2H3,(H,34,37).
What are the key properties of 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).