2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate

C20H34N4O8S2 — CID 159050791

About 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate

2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate (PubChem CID 159050791) has the molecular formula C20H34N4O8S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate
• PubChem CID: 159050791
• Molecular Formula: C20H34N4O8S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate
• SMILES: CCCN(CCOS(C)(=O)=O)c1c(C)cc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCN1CCOCC1
• InChI: InChI=1S/C20H34N4O8S2/c1-5-6-23(11-14-32-33(4,27)28)20-17(2)15-18(24(25)26)16-19(20)34(29,30)21(3)7-8-22-9-12-31-13-10-22/h15-16H,5-14H2,1-4H3
• InChIKey: JMVZPNFWQSMHFL-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 139.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate?

The IUPAC name of 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate (CID 159050791) is 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate.

What is the SMILES notation for 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate?

The canonical SMILES for 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate is CCCN(CCOS(C)(=O)=O)c1c(C)cc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCN1CCOCC1.

What is the InChIKey of 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate?

The InChIKey is JMVZPNFWQSMHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O8S2/c1-5-6-23(11-14-32-33(4,27)28)20-17(2)15-18(24(25)26)16-19(20)34(29,30)21(3)7-8-22-9-12-31-13-10-22/h15-16H,5-14H2,1-4H3.

What are the key properties of 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate?

2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate has a molecular weight of 522.65 g/mol, XLogP of 1.05, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate is sourced from PubChem (CID 159050791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).