3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C24H29ClN4O7S — CID 11671223

About 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 11671223) has the molecular formula C24H29ClN4O7S and a molecular weight of 553.04 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 11671223
• Molecular Formula: C24H29ClN4O7S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.14
• IUPAC Name: 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COCCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c(Cl)c1
• InChI: InChI=1S/C24H29ClN4O7S/c1-16(15-34-4)35-18-11-17(24(30)27-23-7-9-29(2)28-23)12-19(13-18)36-22-6-5-20(14-21(22)25)37(31,32)26-8-10-33-3/h5-7,9,11-14,16,26H,8,10,15H2,1-4H3,(H,27,28,30)/t16-/m0/s1
• InChIKey: CLBHDBSYWBXXND-INIZCTEOSA-N
• XLogP: 3.46
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 11671223) is 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COCCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccn(C)n3)c2)c(Cl)c1.

What is the InChIKey of 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is CLBHDBSYWBXXND-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClN4O7S/c1-16(15-34-4)35-18-11-17(24(30)27-23-7-9-29(2)28-23)12-19(13-18)36-22-6-5-20(14-21(22)25)37(31,32)26-8-10-33-3/h5-7,9,11-14,16,26H,8,10,15H2,1-4H3,(H,27,28,30)/t16-/m0/s1.

What are the key properties of 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 553.04 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 11671223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).