6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide

C32H25FN4O5S — CID 90302716

IUPAC6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1cc3ccccc3n1CO2
InChIInChI=1S/C32H25FN4O5S/c1-3-43(39,40)36-24-16-28-22(29(32(38)34-2)31(42-28)18-8-10-20(33)11-9-18)15-21(24)23-12-13-27-30(35-23)26-14-19-6-4-5-7-25(19)37(26)17-41-27/h4-16,36H,3,17H2,1-2H3,(H,34,38)
InChIKeyHLCOJCQMBHQROV-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.39
Rot. Bonds6

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 90302716) has the molecular formula C32H25FN4O5S and a molecular weight of 596.64 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID90302716
Molecular FormulaC32H25FN4O5S
Molecular Weight596.64 g/mol
Exact Mass596.15
IUPAC Name6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1cc3ccccc3n1CO2
InChIInChI=1S/C32H25FN4O5S/c1-3-43(39,40)36-24-16-28-22(29(32(38)34-2)31(42-28)18-8-10-20(33)11-9-18)15-21(24)23-12-13-27-30(35-23)26-14-19-6-4-5-7-25(19)37(26)17-41-27/h4-16,36H,3,17H2,1-2H3,(H,34,38)
InChIKeyHLCOJCQMBHQROV-UHFFFAOYSA-N
XLogP6.39
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

6-(ethylsulfonylamino)-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(6-methoxy-3-pyridinyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118590225
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
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 118886602
5-[10-[2-(dimethylamino)ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 90302723
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide
CID 118573594
6-(ethylsulfonylamino)-5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-imidazol-1-yl-N-methyl-1-benzofuran-3-carboxamide
CID 118590228
6-(ethylsulfonylamino)-5-(6-fluoro-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573600
5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139866
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 89435083
5-(14,15-difluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543671
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(3-methyl-2-oxoimidazolidin-1-yl)-1-benzofuran-3-carboxamide
CID 89435024
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)-1-benzofuran-3-carboxamide
CID 89434957

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 90302716) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(n1)-c1cc3ccccc3n1CO2.
What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is HLCOJCQMBHQROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5S/c1-3-43(39,40)36-24-16-28-22(29(32(38)34-2)31(42-28)18-8-10-20(33)11-9-18)15-21(24)23-12-13-27-30(35-23)26-14-19-6-4-5-7-25(19)37(26)17-41-27/h4-16,36H,3,17H2,1-2H3,(H,34,38).
What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90302716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).