1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C27H30N6O5S — CID 17153581

About 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17153581) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 17153581
• Molecular Formula: C27H30N6O5S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.20
• IUPAC Name: 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)CC1=O
• InChI: InChI=1S/C27H30N6O5S/c1-3-4-15-33-17-20(16-24(33)34)26(36)31-21-7-5-19(6-8-21)25(35)30-22-9-11-23(12-10-22)39(37,38)32-27-28-14-13-18(2)29-27/h5-14,20H,3-4,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,28,29,32)
• InChIKey: PESZETZFYBFTIN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 17153581) is 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)CC1=O.

What is the InChIKey of 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is PESZETZFYBFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-3-4-15-33-17-20(16-24(33)34)26(36)31-21-7-5-19(6-8-21)25(35)30-22-9-11-23(12-10-22)39(37,38)32-27-28-14-13-18(2)29-27/h5-14,20H,3-4,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,28,29,32).

What are the key properties of 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17153581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).