N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C17H23N5O7S3 — CID 100546992

About N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100546992) has the molecular formula C17H23N5O7S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• PubChem CID: 100546992
• Molecular Formula: C17H23N5O7S3
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1
• InChI: InChI=1S/C17H23N5O7S3/c1-11(2)15(23)18-16-19-20-17(30-16)31(24,25)21-13-10-12(4-5-14(13)28-3)32(26,27)22-6-8-29-9-7-22/h4-5,10-11,21H,6-9H2,1-3H3,(H,18,19,23)
• InChIKey: XATQJZGXRGVMBY-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?

The IUPAC name of N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100546992) is N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1.

What is the InChIKey of N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?

The InChIKey is XATQJZGXRGVMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7S3/c1-11(2)15(23)18-16-19-20-17(30-16)31(24,25)21-13-10-12(4-5-14(13)28-3)32(26,27)22-6-8-29-9-7-22/h4-5,10-11,21H,6-9H2,1-3H3,(H,18,19,23).

What are the key properties of N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?

N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 505.60 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100546992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).