N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H18FNO6S3 — CID 41193748

About N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 41193748) has the molecular formula C20H18FNO6S3 and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 41193748
• Molecular Formula: C20H18FNO6S3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.03
• IUPAC Name: N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18FNO6S3/c21-14-3-5-15(6-4-14)30(23,24)20(19-2-1-11-29-19)13-22-31(25,26)16-7-8-17-18(12-16)28-10-9-27-17/h1-8,11-12,20,22H,9-10,13H2/t20-/m1/s1
• InChIKey: BPPCATSWSRXERZ-HXUWFJFHSA-N
• XLogP: 3.15
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 41193748) is N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is BPPCATSWSRXERZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18FNO6S3/c21-14-3-5-15(6-4-14)30(23,24)20(19-2-1-11-29-19)13-22-31(25,26)16-7-8-17-18(12-16)28-10-9-27-17/h1-8,11-12,20,22H,9-10,13H2/t20-/m1/s1.

What are the key properties of N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 483.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 41193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).