5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide

C37H39N3O6S — CID 129088104

About 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 129088104) has the molecular formula C37H39N3O6S and a molecular weight of 653.80 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 129088104
• Molecular Formula: C37H39N3O6S
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.26
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CCN(c1cc2oc(-c3ccc(Oc4ccc(C)cc4)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1)S(C)(=O)=O
• InChI: InChI=1S/C37H39N3O6S/c1-8-40(47(7,43)44)31-22-32-30(21-29(31)25-10-9-11-26(20-25)35(41)39-37(3,4)5)33(36(42)38-6)34(46-32)24-14-18-28(19-15-24)45-27-16-12-23(2)13-17-27/h9-22H,8H2,1-7H3,(H,38,42)(H,39,41)
• InChIKey: MBRAFZZEKXBHJL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide (CID 129088104) is 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide is CCN(c1cc2oc(-c3ccc(Oc4ccc(C)cc4)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1)S(C)(=O)=O.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is MBRAFZZEKXBHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6S/c1-8-40(47(7,43)44)31-22-32-30(21-29(31)25-10-9-11-26(20-25)35(41)39-37(3,4)5)33(36(42)38-6)34(46-32)24-14-18-28(19-15-24)45-27-16-12-23(2)13-17-27/h9-22H,8H2,1-7H3,(H,38,42)(H,39,41).

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide?

5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129088104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).