3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

C29H23N3O3S2 — CID 2514088

About 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 2514088) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• PubChem CID: 2514088
• Molecular Formula: C29H23N3O3S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.12
• IUPAC Name: 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CCc6ccccc65)c4)cc3)sc2c1
• InChI: InChI=1S/C29H23N3O3S2/c1-19-9-14-25-27(17-19)36-29(31-25)21-10-12-23(13-11-21)30-28(33)22-6-4-7-24(18-22)37(34,35)32-16-15-20-5-2-3-8-26(20)32/h2-14,17-18H,15-16H2,1H3,(H,30,33)
• InChIKey: JSMSOBJSMIPUSX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (CID 2514088) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

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

The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CCc6ccccc65)c4)cc3)sc2c1.

What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The InChIKey is JSMSOBJSMIPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-19-9-14-25-27(17-19)36-29(31-25)21-10-12-23(13-11-21)30-28(33)22-6-4-7-24(18-22)37(34,35)32-16-15-20-5-2-3-8-26(20)32/h2-14,17-18H,15-16H2,1H3,(H,30,33).

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

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 525.66 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 2514088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).