methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C26H22ClNO8S — CID 6617647

About methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6617647) has the molecular formula C26H22ClNO8S and a molecular weight of 543.98 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 6617647
• Molecular Formula: C26H22ClNO8S
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.08
• IUPAC Name: methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• SMILES: COC(=O)c1c(C)oc2ccc(N(C(=O)c3c(OC)cccc3OC)S(=O)(=O)c3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C26H22ClNO8S/c1-15-23(26(30)35-4)19-14-17(10-13-20(19)36-15)28(37(31,32)18-11-8-16(27)9-12-18)25(29)24-21(33-2)6-5-7-22(24)34-3/h5-14H,1-4H3
• InChIKey: DQKQYGOQZLECTJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 112.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 6617647) is methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(=O)c3c(OC)cccc3OC)S(=O)(=O)c3ccc(Cl)cc3)cc12.

What is the InChIKey of methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is DQKQYGOQZLECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO8S/c1-15-23(26(30)35-4)19-14-17(10-13-20(19)36-15)28(37(31,32)18-11-8-16(27)9-12-18)25(29)24-21(33-2)6-5-7-22(24)34-3/h5-14H,1-4H3.

What are the key properties of methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 543.98 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).