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

C32H25F2N5O5S — CID 87055231

IUPAC2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-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(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C32H25F2N5O5S/c1-35-31(40)29-25-15-23(27(38(2)45(3,42)43)16-28(25)44-30(29)19-6-11-22(34)12-7-19)20-8-13-26-24(14-20)32(41)39(37-36-26)17-18-4-9-21(33)10-5-18/h4-16H,17H2,1-3H3,(H,35,40)
InChIKeyINSJPGRKOSFBIE-UHFFFAOYSA-N
MW629.65 g/mol
LogP4.95
Rot. Bonds7

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

2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055231) has the molecular formula C32H25F2N5O5S and a molecular weight of 629.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055231
Molecular FormulaC32H25F2N5O5S
Molecular Weight629.65 g/mol
Exact Mass629.15
IUPAC Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-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(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C32H25F2N5O5S/c1-35-31(40)29-25-15-23(27(38(2)45(3,42)43)16-28(25)44-30(29)19-6-11-22(34)12-7-19)20-8-13-26-24(14-20)32(41)39(37-36-26)17-18-4-9-21(33)10-5-18/h4-16H,17H2,1-3H3,(H,35,40)
InChIKeyINSJPGRKOSFBIE-UHFFFAOYSA-N
XLogP4.95
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055231) is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-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(Cc5ccc(F)cc5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is INSJPGRKOSFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O5S/c1-35-31(40)29-25-15-23(27(38(2)45(3,42)43)16-28(25)44-30(29)19-6-11-22(34)12-7-19)20-8-13-26-24(14-20)32(41)39(37-36-26)17-18-4-9-21(33)10-5-18/h4-16H,17H2,1-3H3,(H,35,40).
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 629.65 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).