N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide

C26H36N4O4S — CID 1064388

About N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide

N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide (PubChem CID 1064388) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
• PubChem CID: 1064388
• Molecular Formula: C26H36N4O4S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
• SMILES: Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN3CCOCC3)c2)c(C)c1
• InChI: InChI=1S/C26H36N4O4S/c1-19-16-20(2)25(21(3)17-19)35(32,33)28-22-6-7-24(30-9-4-5-10-30)23(18-22)26(31)27-8-11-29-12-14-34-15-13-29/h6-7,16-18,28H,4-5,8-15H2,1-3H3,(H,27,31)
• InChIKey: PHTYSGXLVQFGID-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide (CID 1064388) is N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN3CCOCC3)c2)c(C)c1.

What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The InChIKey is PHTYSGXLVQFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-19-16-20(2)25(21(3)17-19)35(32,33)28-22-6-7-24(30-9-4-5-10-30)23(18-22)26(31)27-8-11-29-12-14-34-15-13-29/h6-7,16-18,28H,4-5,8-15H2,1-3H3,(H,27,31).

What are the key properties of N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide has a molecular weight of 500.67 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 1064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).