2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide

C31H28FN5O5S — CID 89435049

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(c3)-c3nc5c(n3CO4)CCCC5)cc12
InChIInChI=1S/C31H28FN5O5S/c1-33-30(38)27-21-13-20(18-12-22-29-35-23-6-4-5-7-24(23)37(29)16-41-31(22)34-15-18)25(36(2)43(3,39)40)14-26(21)42-28(27)17-8-10-19(32)11-9-17/h8-15H,4-7,16H2,1-3H3,(H,33,38)
InChIKeyYJXHDDOGYHUSDV-UHFFFAOYSA-N
MW601.66 g/mol
LogP5.15
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 89435049) has the molecular formula C31H28FN5O5S and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID89435049
Molecular FormulaC31H28FN5O5S
Molecular Weight601.66 g/mol
Exact Mass601.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(c3)-c3nc5c(n3CO4)CCCC5)cc12
InChIInChI=1S/C31H28FN5O5S/c1-33-30(38)27-21-13-20(18-12-22-29-35-23-6-4-5-7-24(23)37(29)16-41-31(22)34-15-18)25(36(2)43(3,39)40)14-26(21)42-28(27)17-8-10-19(32)11-9-17/h8-15H,4-7,16H2,1-3H3,(H,33,38)
InChIKeyYJXHDDOGYHUSDV-UHFFFAOYSA-N
XLogP5.15
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide (CID 89435049) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(c3)-c3nc5c(n3CO4)CCCC5)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is YJXHDDOGYHUSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5S/c1-33-30(38)27-21-13-20(18-12-22-29-35-23-6-4-5-7-24(23)37(29)16-41-31(22)34-15-18)25(36(2)43(3,39)40)14-26(21)42-28(27)17-8-10-19(32)11-9-17/h8-15H,4-7,16H2,1-3H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 601.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16)-pentaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).