2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide

C33H28FN5O5S — CID 71543428

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCCO4)cc12
InChIInChI=1S/C33H28FN5O5S/c1-35-33(40)29-23-16-22(25(38(2)45(3,41)42)17-27(23)44-31(29)19-9-11-21(34)12-10-19)32-36-18-28-30(37-32)26-15-20-7-4-5-8-24(20)39(26)13-6-14-43-28/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H,35,40)
InChIKeyIAAKLUAWCCTLKD-UHFFFAOYSA-N
MW625.68 g/mol
LogP5.86
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 71543428) has the molecular formula C33H28FN5O5S and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID71543428
Molecular FormulaC33H28FN5O5S
Molecular Weight625.68 g/mol
Exact Mass625.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCCO4)cc12
InChIInChI=1S/C33H28FN5O5S/c1-35-33(40)29-23-16-22(25(38(2)45(3,41)42)17-27(23)44-31(29)19-9-11-21(34)12-10-19)32-36-18-28-30(37-32)26-15-20-7-4-5-8-24(20)39(26)13-6-14-43-28/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H,35,40)
InChIKeyIAAKLUAWCCTLKD-UHFFFAOYSA-N
XLogP5.86
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 71543428) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-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-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCCO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is IAAKLUAWCCTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O5S/c1-35-33(40)29-23-16-22(25(38(2)45(3,41)42)17-27(23)44-31(29)19-9-11-21(34)12-10-19)32-36-18-28-30(37-32)26-15-20-7-4-5-8-24(20)39(26)13-6-14-43-28/h4-5,7-12,15-18H,6,13-14H2,1-3H3,(H,35,40).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 625.68 g/mol, XLogP of 5.86, 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-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).