methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate

C28H26N4O6S — CID 68711928

About methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 68711928) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate
• PubChem CID: 68711928
• Molecular Formula: C28H26N4O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.16
• IUPAC Name: methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(C#N)c4c3C)cn2)cc1)C(C)C
• InChI: InChI=1S/C28H26N4O6S/c1-16(2)25(28(34)37-4)32-39(35,36)21-11-8-18(9-12-21)22-13-10-20(15-30-22)31-27(33)26-17(3)24-19(14-29)6-5-7-23(24)38-26/h5-13,15-16,25,32H,1-4H3,(H,31,33)
• InChIKey: WHBMSRKHGMEIRT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 151.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 68711928) is methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(C#N)c4c3C)cn2)cc1)C(C)C.

What is the InChIKey of methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate?

The InChIKey is WHBMSRKHGMEIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-16(2)25(28(34)37-4)32-39(35,36)21-11-8-18(9-12-21)22-13-10-20(15-30-22)31-27(33)26-17(3)24-19(14-29)6-5-7-23(24)38-26/h5-13,15-16,25,32H,1-4H3,(H,31,33).

What are the key properties of methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate?

methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 546.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[5-[(4-cyano-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68711928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).