N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H15N3O4S2 — CID 110318257

About N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110318257) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 110318257
• Molecular Formula: C17H15N3O4S2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.05
• IUPAC Name: N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=S(=O)(NCc1nc(-c2ccncc2)cs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H15N3O4S2/c21-26(22,13-1-2-15-16(9-13)24-8-7-23-15)19-10-17-20-14(11-25-17)12-3-5-18-6-4-12/h1-6,9,11,19H,7-8,10H2
• InChIKey: LYRJNEKZEKMKFM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110318257) is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCc1nc(-c2ccncc2)cs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is LYRJNEKZEKMKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c21-26(22,13-1-2-15-16(9-13)24-8-7-23-15)19-10-17-20-14(11-25-17)12-3-5-18-6-4-12/h1-6,9,11,19H,7-8,10H2.

What are the key properties of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 389.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110318257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).