methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate

C28H31N3O6S — CID 143068147

About methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate

methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate (PubChem CID 143068147) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate
• PubChem CID: 143068147
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate
• SMILES: CCC(NS(=O)(=O)C1(NC(=O)c2oc3cccc(NC)c3c2C)C=CC(c2ccccc2)=CC1)C(=O)OC
• InChI: InChI=1S/C28H31N3O6S/c1-5-21(27(33)36-4)31-38(34,35)28(16-14-20(15-17-28)19-10-7-6-8-11-19)30-26(32)25-18(2)24-22(29-3)12-9-13-23(24)37-25/h6-16,21,29,31H,5,17H2,1-4H3,(H,30,32)
• InChIKey: JBGFFPNRSRDIRZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 126.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate?

The IUPAC name of methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate (CID 143068147) is methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate.

What is the SMILES notation for methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate?

The canonical SMILES for methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate is CCC(NS(=O)(=O)C1(NC(=O)c2oc3cccc(NC)c3c2C)C=CC(c2ccccc2)=CC1)C(=O)OC.

What is the InChIKey of methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate?

The InChIKey is JBGFFPNRSRDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-5-21(27(33)36-4)31-38(34,35)28(16-14-20(15-17-28)19-10-7-6-8-11-19)30-26(32)25-18(2)24-22(29-3)12-9-13-23(24)37-25/h6-16,21,29,31H,5,17H2,1-4H3,(H,30,32).

What are the key properties of methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate?

methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate has a molecular weight of 537.64 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate is sourced from PubChem (CID 143068147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).