(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide

C27H22N4O6S — CID 1194511

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide (PubChem CID 1194511) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide
• PubChem CID: 1194511
• Molecular Formula: C27H22N4O6S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.13
• IUPAC Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1
• InChI: InChI=1S/C27H22N4O6S/c1-17-15-24(29-37-17)30-38(35,36)20-13-11-19(12-14-20)28-25(32)23(16-18-7-3-2-4-8-18)31-26(33)21-9-5-6-10-22(21)27(31)34/h2-15,23H,16H2,1H3,(H,28,32)(H,29,30)/t23-/m0/s1
• InChIKey: HHVLGQKJCXUSDL-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide (CID 1194511) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1.

What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide?

The InChIKey is HHVLGQKJCXUSDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-17-15-24(29-37-17)30-38(35,36)20-13-11-19(12-14-20)28-25(32)23(16-18-7-3-2-4-8-18)31-26(33)21-9-5-6-10-22(21)27(31)34/h2-15,23H,16H2,1H3,(H,28,32)(H,29,30)/t23-/m0/s1.

What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide?

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide has a molecular weight of 530.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 1194511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).