4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C28H24N6O5S2 — CID 43966185

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966185) has the molecular formula C28H24N6O5S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966185
• Molecular Formula: C28H24N6O5S2
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.12
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc1
• InChI: InChI=1S/C28H24N6O5S2/c29-9-2-12-33(13-3-10-30)41(36,37)22-7-5-21(6-8-22)27(35)34(19-20-4-1-11-31-18-20)28-32-23-16-24-25(17-26(23)40-28)39-15-14-38-24/h1,4-8,11,16-18H,2-3,12-15,19H2
• InChIKey: NIJKBKSOJKIMNQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 149.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966185) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is NIJKBKSOJKIMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O5S2/c29-9-2-12-33(13-3-10-30)41(36,37)22-7-5-21(6-8-22)27(35)34(19-20-4-1-11-31-18-20)28-32-23-16-24-25(17-26(23)40-28)39-15-14-38-24/h1,4-8,11,16-18H,2-3,12-15,19H2.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 588.67 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).