N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane

C37H29F3N4O4S — CID 90915595

IUPACN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H23F3N4O4S.C2H6/c1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;1-2/h2-19,39,42H,1H3;1-2H3
InChIKeyAROYWIBULJOGSJ-UHFFFAOYSA-N
MW682.72 g/mol
LogP9.64
Rot. Bonds7

About N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane

N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane (PubChem CID 90915595) has the molecular formula C37H29F3N4O4S and a molecular weight of 682.72 g/mol. Its IUPAC name is N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane.

Molecular Properties

Compound NameN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
PubChem CID90915595
Molecular FormulaC37H29F3N4O4S
Molecular Weight682.72 g/mol
Exact Mass682.19
IUPAC NameN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
SMILESCC.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H23F3N4O4S.C2H6/c1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;1-2/h2-19,39,42H,1H3;1-2H3
InChIKeyAROYWIBULJOGSJ-UHFFFAOYSA-N
XLogP9.64
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The IUPAC name of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane (CID 90915595) is N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane.
What is the SMILES notation for N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The canonical SMILES for N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane is CC.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
The InChIKey is AROYWIBULJOGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N4O4S.C2H6/c1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;1-2/h2-19,39,42H,1H3;1-2H3.
What are the key properties of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane?
N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane has a molecular weight of 682.72 g/mol, XLogP of 9.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane is sourced from PubChem (CID 90915595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).