5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H26FN5O5S — CID 87055148

IUPAC5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(Cc5ccccc5)c(=O)c4c3)cc12
InChIInChI=1S/C32H26FN5O5S/c1-34-31(39)29-25-16-23(21-11-14-26-24(15-21)32(40)38(36-35-26)18-19-7-5-4-6-8-19)27(37(2)44(3,41)42)17-28(25)43-30(29)20-9-12-22(33)13-10-20/h4-17H,18H2,1-3H3,(H,34,39)
InChIKeyCKZVXLOLDQZGKK-UHFFFAOYSA-N
MW611.66 g/mol
LogP4.81
Rot. Bonds7

About 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055148) has the molecular formula C32H26FN5O5S and a molecular weight of 611.66 g/mol. Its IUPAC name is 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055148
Molecular FormulaC32H26FN5O5S
Molecular Weight611.66 g/mol
Exact Mass611.16
IUPAC Name5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(Cc5ccccc5)c(=O)c4c3)cc12
InChIInChI=1S/C32H26FN5O5S/c1-34-31(39)29-25-16-23(21-11-14-26-24(15-21)32(40)38(36-35-26)18-19-7-5-4-6-8-19)27(37(2)44(3,41)42)17-28(25)43-30(29)20-9-12-22(33)13-10-20/h4-17H,18H2,1-3H3,(H,34,39)
InChIKeyCKZVXLOLDQZGKK-UHFFFAOYSA-N
XLogP4.81
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055148) is 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(Cc5ccccc5)c(=O)c4c3)cc12.
What is the InChIKey of 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is CKZVXLOLDQZGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O5S/c1-34-31(39)29-25-16-23(21-11-14-26-24(15-21)32(40)38(36-35-26)18-19-7-5-4-6-8-19)27(37(2)44(3,41)42)17-28(25)43-30(29)20-9-12-22(33)13-10-20/h4-17H,18H2,1-3H3,(H,34,39).
What are the key properties of 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 611.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).