1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C25H30ClFN4O5S — CID 177211060

About 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 177211060) has the molecular formula C25H30ClFN4O5S and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 177211060
• Molecular Formula: C25H30ClFN4O5S
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: CCCC(=O)NS(=O)(=O)N1CC(C(=O)Nc2cc(F)c(Cl)cc2C(=O)NC)(c2ccccc2C(C)C)C1
• InChI: InChI=1S/C25H30ClFN4O5S/c1-5-8-22(32)30-37(35,36)31-13-25(14-31,18-10-7-6-9-16(18)15(2)3)24(34)29-21-12-20(27)19(26)11-17(21)23(33)28-4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)
• InChIKey: FMCDTCHMWBNMCA-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The IUPAC name of 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 177211060) is 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The canonical SMILES for 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is CCCC(=O)NS(=O)(=O)N1CC(C(=O)Nc2cc(F)c(Cl)cc2C(=O)NC)(c2ccccc2C(C)C)C1.

What is the InChIKey of 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The InChIKey is FMCDTCHMWBNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O5S/c1-5-8-22(32)30-37(35,36)31-13-25(14-31,18-10-7-6-9-16(18)15(2)3)24(34)29-21-12-20(27)19(26)11-17(21)23(33)28-4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,32).

What are the key properties of 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 177211060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).