methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

C36H35ClN4O7S — CID 139683918

About methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139683918) has the molecular formula C36H35ClN4O7S and a molecular weight of 703.22 g/mol. Its IUPAC name is methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 139683918
• Molecular Formula: C36H35ClN4O7S
• Molecular Weight: 703.22 g/mol
• Exact Mass: 702.19
• IUPAC Name: methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
• SMILES: CCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1
• InChI: InChI=1S/C36H35ClN4O7S/c1-3-9-32(42)41(34(44)29-11-4-6-12-30(29)37)49(46,47)31-13-7-5-10-28(31)26-16-14-25(15-17-26)24-39-36(35(45)48-2)20-8-23-40(36)33(43)27-18-21-38-22-19-27/h4-7,10-19,21-22,39H,3,8-9,20,23-24H2,1-2H3
• InChIKey: UISFEJDGHVRJJL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.22
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (CID 139683918) is methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is CCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1.

What is the InChIKey of methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is UISFEJDGHVRJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O7S/c1-3-9-32(42)41(34(44)29-11-4-6-12-30(29)37)49(46,47)31-13-7-5-10-28(31)26-16-14-25(15-17-26)24-39-36(35(45)48-2)20-8-23-40(36)33(43)27-18-21-38-22-19-27/h4-7,10-19,21-22,39H,3,8-9,20,23-24H2,1-2H3.

What are the key properties of methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?

methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 703.22 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).