(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide

C31H36N4O4S — CID 155703496

About (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 155703496) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
• PubChem CID: 155703496
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
• SMILES: CC(C)(C)c1ccc(NS(=O)(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-31(2,3)23-8-10-25(11-9-23)34-40(37,38)29(20-22-21-32-28-7-5-4-6-27(22)28)30(36)33-24-12-14-26(15-13-24)35-16-18-39-19-17-35/h4-15,21,29,32,34H,16-20H2,1-3H3,(H,33,36)/t29-/m0/s1
• InChIKey: FSCKFGVSYHJXOM-LJAQVGFWSA-N
• XLogP: 5.29
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide?

The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide (CID 155703496) is (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide?

The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide is CC(C)(C)c1ccc(NS(=O)(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.

What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide?

The InChIKey is FSCKFGVSYHJXOM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-31(2,3)23-8-10-25(11-9-23)34-40(37,38)29(20-22-21-32-28-7-5-4-6-27(22)28)30(36)33-24-12-14-26(15-13-24)35-16-18-39-19-17-35/h4-15,21,29,32,34H,16-20H2,1-3H3,(H,33,36)/t29-/m0/s1.

What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide?

(2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 560.72 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-tert-butylphenyl)sulfamoyl]-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 155703496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).