5-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H24F3N5O5S — CID 87055646

IUPAC5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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(-c3cc4c(=O)n(Cc5ccc(F)cc5)nnc4cc3F)cc12
InChIInChI=1S/C32H24F3N5O5S/c1-36-31(41)29-24-13-22(27(39(2)46(3,43)44)15-28(24)45-30(29)18-6-10-20(34)11-7-18)21-12-23-26(14-25(21)35)37-38-40(32(23)42)16-17-4-8-19(33)9-5-17/h4-15H,16H2,1-3H3,(H,36,41)
InChIKeyMKUFAWDAPBDDKS-UHFFFAOYSA-N
MW647.64 g/mol
LogP5.09
Rot. Bonds7

About 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055646) has the molecular formula C32H24F3N5O5S and a molecular weight of 647.64 g/mol. Its IUPAC name is 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055646
Molecular FormulaC32H24F3N5O5S
Molecular Weight647.64 g/mol
Exact Mass647.15
IUPAC Name5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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(-c3cc4c(=O)n(Cc5ccc(F)cc5)nnc4cc3F)cc12
InChIInChI=1S/C32H24F3N5O5S/c1-36-31(41)29-24-13-22(27(39(2)46(3,43)44)15-28(24)45-30(29)18-6-10-20(34)11-7-18)21-12-23-26(14-25(21)35)37-38-40(32(23)42)16-17-4-8-19(33)9-5-17/h4-15H,16H2,1-3H3,(H,36,41)
InChIKeyMKUFAWDAPBDDKS-UHFFFAOYSA-N
XLogP5.09
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055646) is 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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-[7-fluoro-3-[(4-fluorophenyl)methyl]-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-[7-fluoro-3-[(4-fluorophenyl)methyl]-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(-c3cc4c(=O)n(Cc5ccc(F)cc5)nnc4cc3F)cc12.
What is the InChIKey of 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is MKUFAWDAPBDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O5S/c1-36-31(41)29-24-13-22(27(39(2)46(3,43)44)15-28(24)45-30(29)18-6-10-20(34)11-7-18)21-12-23-26(14-25(21)35)37-38-40(32(23)42)16-17-4-8-19(33)9-5-17/h4-15H,16H2,1-3H3,(H,36,41).
What are the key properties of 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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 647.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-3-[(4-fluorophenyl)methyl]-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 87055646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).