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

C35H23F3N4O4S — CID 21015581

IUPACN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H23F3N4O4S/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/h2-19,39,42H,1H3
InChIKeyDZAKFNYXVSTDEZ-UHFFFAOYSA-N
MW652.65 g/mol
LogP8.61
Rot. Bonds7

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

N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 21015581) has the molecular formula C35H23F3N4O4S and a molecular weight of 652.65 g/mol. Its IUPAC name is N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID21015581
Molecular FormulaC35H23F3N4O4S
Molecular Weight652.65 g/mol
Exact Mass652.14
IUPAC NameN-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C35H23F3N4O4S/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/h2-19,39,42H,1H3
InChIKeyDZAKFNYXVSTDEZ-UHFFFAOYSA-N
XLogP8.61
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 58.61
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?
The IUPAC name of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 21015581) is N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide is 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?
The InChIKey is DZAKFNYXVSTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N4O4S/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/h2-19,39,42H,1H3.
What are the key properties of N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 652.65 g/mol, XLogP of 8.61, 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 is sourced from PubChem (CID 21015581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).