6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide

C35H30FN3O6S — CID 90302799

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 90302799) has the molecular formula C35H30FN3O6S and a molecular weight of 639.71 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 90302799
• Molecular Formula: C35H30FN3O6S
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.18
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(c1)-c1cc3ccccc3n1CC(O)CO2
• InChI: InChI=1S/C35H30FN3O6S/c1-3-46(42,43)38-28-17-32-27(33(35(41)37-2)34(45-32)20-8-11-23(36)12-9-20)16-25(28)21-10-13-31-26(14-21)30-15-22-6-4-5-7-29(22)39(30)18-24(40)19-44-31/h4-17,24,38,40H,3,18-19H2,1-2H3,(H,37,41)
• InChIKey: NYTMULWFZPBDHX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 122.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide (CID 90302799) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(c1)-c1cc3ccccc3n1CC(O)CO2.

What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is NYTMULWFZPBDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O6S/c1-3-46(42,43)38-28-17-32-27(33(35(41)37-2)34(45-32)20-8-11-23(36)12-9-20)16-25(28)21-10-13-31-26(14-21)30-15-22-6-4-5-7-29(22)39(30)18-24(40)19-44-31/h4-17,24,38,40H,3,18-19H2,1-2H3,(H,37,41).

What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide?

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 639.71 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90302799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).