2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C35H32FN3O6S — CID 59275182

IUPAC2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIInChI=1S/C35H32FN3O6S/c1-37-34(42)31-28-20-27(23-7-6-8-24(19-23)33(41)38-35(15-16-35)25-9-4-3-5-10-25)29(39(17-18-40)46(2,43)44)21-30(28)45-32(31)22-11-13-26(36)14-12-22/h3-14,19-21,40H,15-18H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyTVJAATHIDLAWME-UHFFFAOYSA-N
MW641.72 g/mol
LogP5.44
Rot. Bonds10

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

2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275182) has the molecular formula C35H32FN3O6S and a molecular weight of 641.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275182
Molecular FormulaC35H32FN3O6S
Molecular Weight641.72 g/mol
Exact Mass641.20
IUPAC Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIInChI=1S/C35H32FN3O6S/c1-37-34(42)31-28-20-27(23-7-6-8-24(19-23)33(41)38-35(15-16-35)25-9-4-3-5-10-25)29(39(17-18-40)46(2,43)44)21-30(28)45-32(31)22-11-13-26(36)14-12-22/h3-14,19-21,40H,15-18H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyTVJAATHIDLAWME-UHFFFAOYSA-N
XLogP5.44
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 59275182) is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is TVJAATHIDLAWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O6S/c1-37-34(42)31-28-20-27(23-7-6-8-24(19-23)33(41)38-35(15-16-35)25-9-4-3-5-10-25)29(39(17-18-40)46(2,43)44)21-30(28)45-32(31)22-11-13-26(36)14-12-22/h3-14,19-21,40H,15-18H2,1-2H3,(H,37,42)(H,38,41).
What are the key properties of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 641.72 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).