2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide

C32H26FN5O5S — CID 71509542

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCO4)cc12
InChIInChI=1S/C32H26FN5O5S/c1-34-32(39)28-22-15-21(24(37(2)44(3,40)41)16-26(22)43-30(28)18-8-10-20(33)11-9-18)31-35-17-27-29(36-31)25-14-19-6-4-5-7-23(19)38(25)12-13-42-27/h4-11,14-17H,12-13H2,1-3H3,(H,34,39)
InChIKeyCHQFRJXVEFWQCM-UHFFFAOYSA-N
MW611.66 g/mol
LogP5.47
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 71509542) has the molecular formula C32H26FN5O5S and a molecular weight of 611.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID71509542
Molecular FormulaC32H26FN5O5S
Molecular Weight611.66 g/mol
Exact Mass611.16
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCO4)cc12
InChIInChI=1S/C32H26FN5O5S/c1-34-32(39)28-22-15-21(24(37(2)44(3,40)41)16-26(22)43-30(28)18-8-10-20(33)11-9-18)31-35-17-27-29(36-31)25-14-19-6-4-5-7-23(19)38(25)12-13-42-27/h4-11,14-17H,12-13H2,1-3H3,(H,34,39)
InChIKeyCHQFRJXVEFWQCM-UHFFFAOYSA-N
XLogP5.47
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-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-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 71509542) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-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-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CCO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is CHQFRJXVEFWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O5S/c1-34-32(39)28-22-15-21(24(37(2)44(3,40)41)16-26(22)43-30(28)18-8-10-20(33)11-9-18)31-35-17-27-29(36-31)25-14-19-6-4-5-7-23(19)38(25)12-13-42-27/h4-11,14-17H,12-13H2,1-3H3,(H,34,39).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 611.66 g/mol, XLogP of 5.47, 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-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).