4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H21ClN4O5S2 — CID 100515170

About 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100515170) has the molecular formula C21H21ClN4O5S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100515170
• Molecular Formula: C21H21ClN4O5S2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.06
• IUPAC Name: 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3)s1)CC(C)(C)O2
• InChI: InChI=1S/C21H21ClN4O5S2/c1-21(2)11-16(15-10-14(30-3)8-9-17(15)31-21)26-33(28,29)20-25-24-19(32-20)23-18(27)12-4-6-13(22)7-5-12/h4-10,16,26H,11H2,1-3H3,(H,23,24,27)/t16-/m1/s1
• InChIKey: UCASYMJSMLAQMU-MRXNPFEDSA-N
• XLogP: 4.03
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100515170) is 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3)s1)CC(C)(C)O2.

What is the InChIKey of 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UCASYMJSMLAQMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClN4O5S2/c1-21(2)11-16(15-10-14(30-3)8-9-17(15)31-21)26-33(28,29)20-25-24-19(32-20)23-18(27)12-4-6-13(22)7-5-12/h4-10,16,26H,11H2,1-3H3,(H,23,24,27)/t16-/m1/s1.

What are the key properties of 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 509.01 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100515170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).