4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide

C35H46N4O4S — CID 87486436

About 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide

4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide (PubChem CID 87486436) has the molecular formula C35H46N4O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide
• PubChem CID: 87486436
• Molecular Formula: C35H46N4O4S
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.32
• IUPAC Name: 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide
• SMILES: CCN(CC)c1cccc(ON(c2ccccc2)S(=O)(=O)c2ccc(C(=O)NC3CCC(CCN4CCCC4)CC3)cc2)c1
• InChI: InChI=1S/C35H46N4O4S/c1-3-38(4-2)32-13-10-14-33(27-32)43-39(31-11-6-5-7-12-31)44(41,42)34-21-17-29(18-22-34)35(40)36-30-19-15-28(16-20-30)23-26-37-24-8-9-25-37/h5-7,10-14,17-18,21-22,27-28,30H,3-4,8-9,15-16,19-20,23-26H2,1-2H3,(H,36,40)
• InChIKey: MWAYVDKEXNGOST-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide?

The IUPAC name of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide (CID 87486436) is 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide.

What is the SMILES notation for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide?

The canonical SMILES for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide is CCN(CC)c1cccc(ON(c2ccccc2)S(=O)(=O)c2ccc(C(=O)NC3CCC(CCN4CCCC4)CC3)cc2)c1.

What is the InChIKey of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide?

The InChIKey is MWAYVDKEXNGOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4S/c1-3-38(4-2)32-13-10-14-33(27-32)43-39(31-11-6-5-7-12-31)44(41,42)34-21-17-29(18-22-34)35(40)36-30-19-15-28(16-20-30)23-26-37-24-8-9-25-37/h5-7,10-14,17-18,21-22,27-28,30H,3-4,8-9,15-16,19-20,23-26H2,1-2H3,(H,36,40).

What are the key properties of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide?

4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide has a molecular weight of 618.84 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide is sourced from PubChem (CID 87486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).