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

C36H35ClN4O7S — CID 139683918

IUPACmethyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=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
InChIKeyUISFEJDGHVRJJL-UHFFFAOYSA-N
MW703.22 g/mol
LogP5.45
Rot. Bonds11

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 Namemethyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139683918
Molecular FormulaC36H35ClN4O7S
Molecular Weight703.22 g/mol
Exact Mass702.19
IUPAC Namemethyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=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
InChIKeyUISFEJDGHVRJJL-UHFFFAOYSA-N
XLogP5.45
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.22
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).