N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide

C24H22FN5O5S3 — CID 155967978

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide (PubChem CID 155967978) has the molecular formula C24H22FN5O5S3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 155967978
• Molecular Formula: C24H22FN5O5S3
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.08
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)c(F)c4)c3)cc2)s1
• InChI: InChI=1S/C24H22FN5O5S3/c1-3-22-27-28-24(36-22)30-37(32,33)19-11-8-17(9-12-19)26-23(31)16-5-4-6-18(13-16)29-38(34,35)20-10-7-15(2)21(25)14-20/h4-14,29H,3H2,1-2H3,(H,26,31)(H,28,30)
• InChIKey: ALODBTLYYXJPPJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 147.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide (CID 155967978) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)c(F)c4)c3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is ALODBTLYYXJPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5S3/c1-3-22-27-28-24(36-22)30-37(32,33)19-11-8-17(9-12-19)26-23(31)16-5-4-6-18(13-16)29-38(34,35)20-10-7-15(2)21(25)14-20/h4-14,29H,3H2,1-2H3,(H,26,31)(H,28,30).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 575.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 155967978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).