2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid

C44H44N4O12S3 — CID 21015736

About 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid

2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid (PubChem CID 21015736) has the molecular formula C44H44N4O12S3 and a molecular weight of 917.05 g/mol. Its IUPAC name is 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
• PubChem CID: 21015736
• Molecular Formula: C44H44N4O12S3
• Molecular Weight: 917.05 g/mol
• Exact Mass: 916.21
• IUPAC Name: 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
• SMILES: COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccc(S(=O)(=O)O)cc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5S(=O)(=O)O)c4n2)C(=O)c2ccccc2-3)cc1OC
• InChI: InChI=1S/C44H44N4O12S3/c1-43(2,3)23-44(4,5)24-13-18-32(36(19-24)63(55,56)57)60-35-22-31(45-25-14-16-26(17-15-25)62(52,53)54)37-38-39(27-11-9-10-12-28(27)41(37)49)46-42(47-40(35)38)29-20-33(58-6)34(59-7)21-30(29)48-61(8,50)51/h9-22,45,48H,23H2,1-8H3,(H,52,53,54)(H,55,56,57)
• InChIKey: HUBNCDGKXZXIRK-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 237.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.05
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid?

The IUPAC name of 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid (CID 21015736) is 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid?

The canonical SMILES for 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid is COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccc(S(=O)(=O)O)cc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5S(=O)(=O)O)c4n2)C(=O)c2ccccc2-3)cc1OC.

What is the InChIKey of 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid?

The InChIKey is HUBNCDGKXZXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O12S3/c1-43(2,3)23-44(4,5)24-13-18-32(36(19-24)63(55,56)57)60-35-22-31(45-25-14-16-26(17-15-25)62(52,53)54)37-38-39(27-11-9-10-12-28(27)41(37)49)46-42(47-40(35)38)29-20-33(58-6)34(59-7)21-30(29)48-61(8,50)51/h9-22,45,48H,23H2,1-8H3,(H,52,53,54)(H,55,56,57).

What are the key properties of 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid?

2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid has a molecular weight of 917.05 g/mol, XLogP of 8.64, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 21015736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).