N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane

C39H36N4O7S — CID 91250599

About N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane

N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane (PubChem CID 91250599) has the molecular formula C39H36N4O7S and a molecular weight of 704.81 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
• PubChem CID: 91250599
• Molecular Formula: C39H36N4O7S
• Molecular Weight: 704.81 g/mol
• Exact Mass: 704.23
• IUPAC Name: N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
• SMILES: CC.COc1ccc(Nc2cc(Oc3ccccc3)c3nc(-c4cc(OC)c(OC)cc4NS(C)(=O)=O)nc4c3c2C(=O)c2ccccc2-4)cc1
• InChI: InChI=1S/C37H30N4O7S.C2H6/c1-45-22-16-14-21(15-17-22)38-28-20-31(48-23-10-6-5-7-11-23)35-33-32(28)36(42)25-13-9-8-12-24(25)34(33)39-37(40-35)26-18-29(46-2)30(47-3)19-27(26)41-49(4,43)44;1-2/h5-20,38,41H,1-4H3;1-2H3
• InChIKey: ODYOBGUKZJNGQU-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane?

The IUPAC name of N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane (CID 91250599) is N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane.

What is the SMILES notation for N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane?

The canonical SMILES for N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane is CC.COc1ccc(Nc2cc(Oc3ccccc3)c3nc(-c4cc(OC)c(OC)cc4NS(C)(=O)=O)nc4c3c2C(=O)c2ccccc2-4)cc1.

What is the InChIKey of N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane?

The InChIKey is ODYOBGUKZJNGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O7S.C2H6/c1-45-22-16-14-21(15-17-22)38-28-20-31(48-23-10-6-5-7-11-23)35-33-32(28)36(42)25-13-9-8-12-24(25)34(33)39-37(40-35)26-18-29(46-2)30(47-3)19-27(26)41-49(4,43)44;1-2/h5-20,38,41H,1-4H3;1-2H3.

What are the key properties of N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane?

N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane has a molecular weight of 704.81 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane is sourced from PubChem (CID 91250599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).