3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide

C24H29ClN4O6S — CID 66921073

About 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide

3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 66921073) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 66921073
• Molecular Formula: C24H29ClN4O6S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.15
• IUPAC Name: 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: CCC(OC)Oc1cc(Oc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C24H29ClN4O6S/c1-6-23(33-5)35-18-12-16(24(30)26-22-9-10-29(4)27-22)11-17(13-18)34-21-8-7-19(14-20(21)25)36(31,32)28-15(2)3/h7-15,23,28H,6H2,1-5H3,(H,26,27,30)
• InChIKey: XURRZFDROBUPEW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 66921073) is 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide is CCC(OC)Oc1cc(Oc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is XURRZFDROBUPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c1-6-23(33-5)35-18-12-16(24(30)26-22-9-10-29(4)27-22)11-17(13-18)34-21-8-7-19(14-20(21)25)36(31,32)28-15(2)3/h7-15,23,28H,6H2,1-5H3,(H,26,27,30).

What are the key properties of 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide?

3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 537.04 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]-5-(1-methoxypropoxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 66921073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).