N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide

C34H43N3O7S — CID 167377607

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 167377607) has the molecular formula C34H43N3O7S and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 167377607
• Molecular Formula: C34H43N3O7S
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@@H](Oc4ccc(OCCCN5CCOCC5)cc4)C3)cc2)cc1
• InChI: InChI=1S/C34H43N3O7S/c1-2-45(40,41)32-14-6-26(7-15-32)33(25-38)35-34(39)27-4-8-28(9-5-27)37-18-16-31(24-37)44-30-12-10-29(11-13-30)43-21-3-17-36-19-22-42-23-20-36/h4-15,31,33,38H,2-3,16-25H2,1H3,(H,35,39)/t31-,33+/m1/s1
• InChIKey: MVVKJGFGOSYUHG-VTIYRKAUSA-N
• XLogP: 3.70
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	3.70
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 N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide (CID 167377607) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@@H](Oc4ccc(OCCCN5CCOCC5)cc4)C3)cc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide?

The InChIKey is MVVKJGFGOSYUHG-VTIYRKAUSA-N. The full InChI is InChI=1S/C34H43N3O7S/c1-2-45(40,41)32-14-6-26(7-15-32)33(25-38)35-34(39)27-4-8-28(9-5-27)37-18-16-31(24-37)44-30-12-10-29(11-13-30)43-21-3-17-36-19-22-42-23-20-36/h4-15,31,33,38H,2-3,16-25H2,1H3,(H,35,39)/t31-,33+/m1/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 637.80 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167377607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).