2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C24H19Cl2N5O4S2 — CID 100770351

About 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100770351) has the molecular formula C24H19Cl2N5O4S2 and a molecular weight of 576.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100770351
• Molecular Formula: C24H19Cl2N5O4S2
• Molecular Weight: 576.49 g/mol
• Exact Mass: 575.03
• IUPAC Name: 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1
• InChI: InChI=1S/C24H19Cl2N5O4S2/c1-14(15-7-3-2-4-8-15)27-22(33)18-9-5-6-10-20(18)31-37(34,35)24-30-29-23(36-24)28-21(32)17-12-11-16(25)13-19(17)26/h2-14,31H,1H3,(H,27,33)(H,28,29,32)/t14-/m0/s1
• InChIKey: KYDCONRHIQVBOL-AWEZNQCLSA-N
• XLogP: 5.39
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100770351) is 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1.

What is the InChIKey of 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is KYDCONRHIQVBOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19Cl2N5O4S2/c1-14(15-7-3-2-4-8-15)27-22(33)18-9-5-6-10-20(18)31-37(34,35)24-30-29-23(36-24)28-21(32)17-12-11-16(25)13-19(17)26/h2-14,31H,1H3,(H,27,33)(H,28,29,32)/t14-/m0/s1.

What are the key properties of 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 576.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100770351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).