4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C27H36N4O7S2 — CID 43964012

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964012) has the molecular formula C27H36N4O7S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964012
• Molecular Formula: C27H36N4O7S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.20
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1
• InChI: InChI=1S/C27H36N4O7S2/c1-29(2)10-5-11-31(27-28-22-18-23-24(19-25(22)39-27)38-17-16-37-23)26(32)20-6-8-21(9-7-20)40(33,34)30(12-14-35-3)13-15-36-4/h6-9,18-19H,5,10-17H2,1-4H3
• InChIKey: DVGMKBPERKZZKM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 110.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964012) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.

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

The InChIKey is DVGMKBPERKZZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7S2/c1-29(2)10-5-11-31(27-28-22-18-23-24(19-25(22)39-27)38-17-16-37-23)26(32)20-6-8-21(9-7-20)40(33,34)30(12-14-35-3)13-15-36-4/h6-9,18-19H,5,10-17H2,1-4H3.

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 592.74 g/mol, XLogP of 2.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).