2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide

C26H23N3O4S — CID 55344502

About 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide

2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide (PubChem CID 55344502) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
• PubChem CID: 55344502
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1Sc1ccccc1C#N
• InChI: InChI=1S/C26H23N3O4S/c1-2-29(17-25(30)28-19-11-12-21-22(15-19)33-14-13-32-21)26(31)20-8-4-6-10-24(20)34-23-9-5-3-7-18(23)16-27/h3-12,15H,2,13-14,17H2,1H3,(H,28,30)
• InChIKey: YSDZSVDPCILSRF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide?

The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide (CID 55344502) is 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide.

What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide?

The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1Sc1ccccc1C#N.

What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide?

The InChIKey is YSDZSVDPCILSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-2-29(17-25(30)28-19-11-12-21-22(15-19)33-14-13-32-21)26(31)20-8-4-6-10-24(20)34-23-9-5-3-7-18(23)16-27/h3-12,15H,2,13-14,17H2,1H3,(H,28,30).

What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide?

2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 473.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanophenyl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide is sourced from PubChem (CID 55344502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).