4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide

C19H19ClN2O4S — CID 8970028

About 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide

4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide (PubChem CID 8970028) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
• PubChem CID: 8970028
• Molecular Formula: C19H19ClN2O4S
• Molecular Weight: 406.89 g/mol
• Exact Mass: 406.08
• IUPAC Name: 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
• SMILES: NC(=O)c1ccc(NC(=O)CSCc2cc(Cl)c3c(c2)OCCCO3)cc1
• InChI: InChI=1S/C19H19ClN2O4S/c20-15-8-12(9-16-18(15)26-7-1-6-25-16)10-27-11-17(23)22-14-4-2-13(3-5-14)19(21)24/h2-5,8-9H,1,6-7,10-11H2,(H2,21,24)(H,22,23)
• InChIKey: OUCBKYXAVUCTHG-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.89
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide?

The IUPAC name of 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide (CID 8970028) is 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide?

The canonical SMILES for 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSCc2cc(Cl)c3c(c2)OCCCO3)cc1.

What is the InChIKey of 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide?

The InChIKey is OUCBKYXAVUCTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-15-8-12(9-16-18(15)26-7-1-6-25-16)10-27-11-17(23)22-14-4-2-13(3-5-14)19(21)24/h2-5,8-9H,1,6-7,10-11H2,(H2,21,24)(H,22,23).

What are the key properties of 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide?

4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide has a molecular weight of 406.89 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 8970028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).