2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide

C33H27FN4O5S — CID 89434868

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 89434868) has the molecular formula C33H27FN4O5S and a molecular weight of 610.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 89434868
• Molecular Formula: C33H27FN4O5S
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.17
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CCO4)cc12
• InChI: InChI=1S/C33H27FN4O5S/c1-35-33(39)30-23-17-22(26(37(2)44(3,40)41)18-28(23)43-32(30)19-7-10-21(34)11-8-19)20-9-12-27-24(16-20)31-25(13-15-42-27)38-14-5-4-6-29(38)36-31/h4-12,14,16-18H,13,15H2,1-3H3,(H,35,39)
• InChIKey: PZLBDWUTYZYVMI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 89434868) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CCO4)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?

The InChIKey is PZLBDWUTYZYVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O5S/c1-35-33(39)30-23-17-22(26(37(2)44(3,40)41)18-28(23)43-32(30)19-7-10-21(34)11-8-19)20-9-12-27-24(16-20)31-25(13-15-42-27)38-14-5-4-6-29(38)36-31/h4-12,14,16-18H,13,15H2,1-3H3,(H,35,39).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 610.67 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89434868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).