N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C25H23N3O6S — CID 55455151

About N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55455151) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

• Compound Name: N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• PubChem CID: 55455151
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• SMILES: CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C25H23N3O6S/c1-16-13-17-5-2-3-8-21(17)28(16)35(31,32)20-7-4-6-18(14-20)24(29)26-27-25(30)19-9-10-22-23(15-19)34-12-11-33-22/h2-10,14-16H,11-13H2,1H3,(H,26,29)(H,27,30)
• InChIKey: KJONVMKLWGDMAG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The IUPAC name of N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55455151) is N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

What is the SMILES notation for N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The canonical SMILES for N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1.

What is the InChIKey of N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The InChIKey is KJONVMKLWGDMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-13-17-5-2-3-8-21(17)28(16)35(31,32)20-7-4-6-18(14-20)24(29)26-27-25(30)19-9-10-22-23(15-19)34-12-11-33-22/h2-10,14-16H,11-13H2,1H3,(H,26,29)(H,27,30).

What are the key properties of N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 493.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55455151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).