1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C30H36N4O4S — CID 138006672

About 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138006672) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138006672
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(CN4CCCC4C(N)=O)c3)c2)cc1
• InChI: InChI=1S/C30H36N4O4S/c1-3-4-7-22-12-14-24(15-13-22)33-39(37,38)26-16-11-21(2)27(19-26)30(36)32-25-9-5-8-23(18-25)20-34-17-6-10-28(34)29(31)35/h5,8-9,11-16,18-19,28,33H,3-4,6-7,10,17,20H2,1-2H3,(H2,31,35)(H,32,36)
• InChIKey: AOEUWVJOOQOWCD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 138006672) is 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(CN4CCCC4C(N)=O)c3)c2)cc1.

What is the InChIKey of 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AOEUWVJOOQOWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-3-4-7-22-12-14-24(15-13-22)33-39(37,38)26-16-11-21(2)27(19-26)30(36)32-25-9-5-8-23(18-25)20-34-17-6-10-28(34)29(31)35/h5,8-9,11-16,18-19,28,33H,3-4,6-7,10,17,20H2,1-2H3,(H2,31,35)(H,32,36).

What are the key properties of 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?

1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138006672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).