N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H25N3O5S2 — CID 25499679

About N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 25499679) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 25499679
• Molecular Formula: C23H25N3O5S2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C23H25N3O5S2/c27-22(10-11-24-33(28,29)16-8-9-19-20(15-16)31-14-13-30-19)26-12-4-3-6-18(26)23-25-17-5-1-2-7-21(17)32-23/h1-2,5,7-9,15,18,24H,3-4,6,10-14H2/t18-/m1/s1
• InChIKey: CRXRUVOKPMCNQF-GOSISDBHSA-N
• XLogP: 3.49
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 25499679) is N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1.

What is the InChIKey of N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is CRXRUVOKPMCNQF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c27-22(10-11-24-33(28,29)16-8-9-19-20(15-16)31-14-13-30-19)26-12-4-3-6-18(26)23-25-17-5-1-2-7-21(17)32-23/h1-2,5,7-9,15,18,24H,3-4,6,10-14H2/t18-/m1/s1.

What are the key properties of N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 487.60 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 25499679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).