6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide

C36H36N4O6S — CID 159391332

IUPAC6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1ccc(C)c(C(=O)CC2(c3ncccn3)COC2)c1)S(C)(=O)=O
InChIInChI=1S/C36H36N4O6S/c1-6-40(47(5,43)44)29-18-31-28(32(34(42)37-4)33(46-31)24-11-8-22(2)9-12-24)17-27(29)25-13-10-23(3)26(16-25)30(41)19-36(20-45-21-36)35-38-14-7-15-39-35/h7-18H,6,19-21H2,1-5H3,(H,37,42)
InChIKeyCIOPCZLKLUFYBM-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.86
Rot. Bonds10

About 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide

6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 159391332) has the molecular formula C36H36N4O6S and a molecular weight of 652.77 g/mol. Its IUPAC name is 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID159391332
Molecular FormulaC36H36N4O6S
Molecular Weight652.77 g/mol
Exact Mass652.24
IUPAC Name6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1ccc(C)c(C(=O)CC2(c3ncccn3)COC2)c1)S(C)(=O)=O
InChIInChI=1S/C36H36N4O6S/c1-6-40(47(5,43)44)29-18-31-28(32(34(42)37-4)33(46-31)24-11-8-22(2)9-12-24)17-27(29)25-13-10-23(3)26(16-25)30(41)19-36(20-45-21-36)35-38-14-7-15-39-35/h7-18H,6,19-21H2,1-5H3,(H,37,42)
InChIKeyCIOPCZLKLUFYBM-UHFFFAOYSA-N
XLogP5.86
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
5-[3-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 134215677
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 152976319
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 162256796
6-[4-(benzimidazol-1-yl)butyl-methylsulfonylamino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159106386
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 122499439
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
CID 159026185
6-[ethyl(methylsulfonyl)amino]-5-[3-[(1-ethynylcyclohexyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122499444
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
CID 157476011

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide (CID 159391332) is 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide is CCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1ccc(C)c(C(=O)CC2(c3ncccn3)COC2)c1)S(C)(=O)=O.
What is the InChIKey of 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is CIOPCZLKLUFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6S/c1-6-40(47(5,43)44)29-18-31-28(32(34(42)37-4)33(46-31)24-11-8-22(2)9-12-24)17-27(29)25-13-10-23(3)26(16-25)30(41)19-36(20-45-21-36)35-38-14-7-15-39-35/h7-18H,6,19-21H2,1-5H3,(H,37,42).
What are the key properties of 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 652.77 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-[4-methyl-3-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159391332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).