3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide

C23H16F3N3O3S2 — CID 2378618

About 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide

3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2378618) has the molecular formula C23H16F3N3O3S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 2378618
• Molecular Formula: C23H16F3N3O3S2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.06
• IUPAC Name: 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nc3c(F)c(F)c(F)cc3s2)c1
• InChI: InChI=1S/C23H16F3N3O3S2/c1-12-9-13-5-2-3-8-17(13)29(12)34(31,32)15-7-4-6-14(10-15)22(30)28-23-27-21-18(33-23)11-16(24)19(25)20(21)26/h2-8,10-12H,9H2,1H3,(H,27,28,30)/t12-/m1/s1
• InChIKey: ZOBFKCLOCJRMCA-GFCCVEGCSA-N
• XLogP: 5.11
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide (CID 2378618) is 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2nc3c(F)c(F)c(F)cc3s2)c1.

What is the InChIKey of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is ZOBFKCLOCJRMCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H16F3N3O3S2/c1-12-9-13-5-2-3-8-17(13)29(12)34(31,32)15-7-4-6-14(10-15)22(30)28-23-27-21-18(33-23)11-16(24)19(25)20(21)26/h2-8,10-12H,9H2,1H3,(H,27,28,30)/t12-/m1/s1.

What are the key properties of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?

3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 503.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2378618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).