4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide

C23H22N4O5S2 — CID 2138961

About 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide

4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2138961) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 2138961
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
• SMILES: O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
• InChI: InChI=1S/C23H22N4O5S2/c28-20(8-5-13-27-21(29)16-6-1-2-7-17(16)22(27)30)25-23-24-18-10-9-15(14-19(18)33-23)34(31,32)26-11-3-4-12-26/h1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,24,25,28)
• InChIKey: JNNQIMVDDDIGNA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide (CID 2138961) is 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is JNNQIMVDDDIGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c28-20(8-5-13-27-21(29)16-6-1-2-7-17(16)22(27)30)25-23-24-18-10-9-15(14-19(18)33-23)34(31,32)26-11-3-4-12-26/h1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,24,25,28).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?

4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 498.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2138961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).