N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide

C19H23NO5S2 — CID 9167906

About N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide

N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide (PubChem CID 9167906) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
• PubChem CID: 9167906
• Molecular Formula: C19H23NO5S2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.10
• IUPAC Name: N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23NO5S2/c1-13(2)10-19(21)20-12-18(17-4-3-9-26-17)27(22,23)14-5-6-15-16(11-14)25-8-7-24-15/h3-6,9,11,13,18H,7-8,10,12H2,1-2H3,(H,20,21)/t18-/m0/s1
• InChIKey: XKFYTISVALPOAC-SFHVURJKSA-N
• XLogP: 3.20
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide?

The IUPAC name of N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide (CID 9167906) is N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide.

What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide?

The canonical SMILES for N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide?

The InChIKey is XKFYTISVALPOAC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-13(2)10-19(21)20-12-18(17-4-3-9-26-17)27(22,23)14-5-6-15-16(11-14)25-8-7-24-15/h3-6,9,11,13,18H,7-8,10,12H2,1-2H3,(H,20,21)/t18-/m0/s1.

What are the key properties of N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide?

N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide has a molecular weight of 409.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide is sourced from PubChem (CID 9167906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).